[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde

C154H124B2Cl7F3N34O24 — CID 165029226

IUPAC[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde
SMILESCC(=O)OCc1c(B(O)O)ccnc1-n1ccn2c3c(cc2c1=O)CCC3.CC(=O)OCc1c(B(O)O)ccnc1-n1nc(C)n2c3c(cc2c1=O)CC(C)(C)C3.Cc1nn(-c2nccc(Cl)c2C=O)c(=O)c2cc3c(n12)CC(C)(C)C3.O=Cc1c(Cl)ccnc1-n1ccn2c(cc3cc(F)ccc32)c1=O.O=Cc1c(Cl)ccnc1-n1cnn2c3c(c(F)c2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1cnn2c3c(cc2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1ncn2c(c(F)c3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c(cc3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c3c(cc2c1=O)CCCCC3
InChIInChI=1S/C20H23BN4O5.C18H18BN3O5.C18H17ClN4O2.C17H9ClFN3O2.C17H15ClN4O2.C16H12ClFN4O2.C16H8ClFN4O2.C16H13ClN4O2.C16H9ClN4O2/c1-11-23-25(18-14(10-30-12(2)26)15(21(28)29)5-6-22-18)19(27)16-7-13-8-20(3,4)9-17(13)24(11)16;1-11(23)27-10-13-14(19(25)26)5-6-20-17(13)22-8-7-21-15-4-2-3-12(15)9-16(21)18(22)24;1-10-21-23(16-12(9-24)13(19)4-5-20-16)17(25)14-6-11-7-18(2,3)8-15(11)22(10)14;18-13-3-4-20-16(12(13)9-23)22-6-5-21-14-2-1-11(19)7-10(14)8-15(21)17(22)24;18-13-6-7-19-16(12(13)9-23)22-17(24)15-8-11-4-2-1-3-5-14(11)21(15)10-20-22;17-11-5-6-19-15(10(11)7-23)21-8-20-22-12-4-2-1-3-9(12)13(18)14(22)16(21)24;17-11-5-6-19-15(10(11)7-23)22-16(24)14-13(18)9-3-1-2-4-12(9)21(14)8-20-22;17-12-5-6-18-15(11(12)8-22)20-9-19-21-13-4-2-1-3-10(13)7-14(21)16(20)23;17-12-5-6-18-15(11(12)8-22)21-16(23)14-7-10-3-1-2-4-13(10)20(14)9-19-21/h5-7,28-29H,8-10H2,1-4H3;5-9,25-26H,2-4,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-9H;6-10H,1-5H2;5-8H,1-4H2;1-8H;5-9H,1-4H2;1-9H
InChIKeyMJMBYLNOVSRQIV-UHFFFAOYSA-N
MW3161.69 g/mol
LogP18.14
Rot. Bonds22

About [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde

[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde (PubChem CID 165029226) has the molecular formula C154H124B2Cl7F3N34O24 and a molecular weight of 3161.69 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde
PubChem CID165029226
Molecular FormulaC154H124B2Cl7F3N34O24
Molecular Weight3161.69 g/mol
Exact Mass3156.75
IUPAC Name[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde
SMILESCC(=O)OCc1c(B(O)O)ccnc1-n1ccn2c3c(cc2c1=O)CCC3.CC(=O)OCc1c(B(O)O)ccnc1-n1nc(C)n2c3c(cc2c1=O)CC(C)(C)C3.Cc1nn(-c2nccc(Cl)c2C=O)c(=O)c2cc3c(n12)CC(C)(C)C3.O=Cc1c(Cl)ccnc1-n1ccn2c(cc3cc(F)ccc32)c1=O.O=Cc1c(Cl)ccnc1-n1cnn2c3c(c(F)c2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1cnn2c3c(cc2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1ncn2c(c(F)c3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c(cc3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c3c(cc2c1=O)CCCCC3
InChIInChI=1S/C20H23BN4O5.C18H18BN3O5.C18H17ClN4O2.C17H9ClFN3O2.C17H15ClN4O2.C16H12ClFN4O2.C16H8ClFN4O2.C16H13ClN4O2.C16H9ClN4O2/c1-11-23-25(18-14(10-30-12(2)26)15(21(28)29)5-6-22-18)19(27)16-7-13-8-20(3,4)9-17(13)24(11)16;1-11(23)27-10-13-14(19(25)26)5-6-20-17(13)22-8-7-21-15-4-2-3-12(15)9-16(21)18(22)24;1-10-21-23(16-12(9-24)13(19)4-5-20-16)17(25)14-6-11-7-18(2,3)8-15(11)22(10)14;18-13-3-4-20-16(12(13)9-23)22-6-5-21-14-2-1-11(19)7-10(14)8-15(21)17(22)24;18-13-6-7-19-16(12(13)9-23)22-17(24)15-8-11-4-2-1-3-5-14(11)21(15)10-20-22;17-11-5-6-19-15(10(11)7-23)21-8-20-22-12-4-2-1-3-9(12)13(18)14(22)16(21)24;17-11-5-6-19-15(10(11)7-23)22-16(24)14-13(18)9-3-1-2-4-12(9)21(14)8-20-22;17-12-5-6-18-15(11(12)8-22)20-9-19-21-13-4-2-1-3-10(13)7-14(21)16(20)23;17-12-5-6-18-15(11(12)8-22)21-16(23)14-7-10-3-1-2-4-13(10)20(14)9-19-21/h5-7,28-29H,8-10H2,1-4H3;5-9,25-26H,2-4,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-9H;6-10H,1-5H2;5-8H,1-4H2;1-8H;5-9H,1-4H2;1-9H
InChIKeyMJMBYLNOVSRQIV-UHFFFAOYSA-N
XLogP18.14
TPSA696.94 Ų
H-Bond Donors4
H-Bond Acceptors58
Rotatable Bonds22
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003161.69
LogP ≤ 518.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde?
The IUPAC name of [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde (CID 165029226) is [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde?
The canonical SMILES for [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde is CC(=O)OCc1c(B(O)O)ccnc1-n1ccn2c3c(cc2c1=O)CCC3.CC(=O)OCc1c(B(O)O)ccnc1-n1nc(C)n2c3c(cc2c1=O)CC(C)(C)C3.Cc1nn(-c2nccc(Cl)c2C=O)c(=O)c2cc3c(n12)CC(C)(C)C3.O=Cc1c(Cl)ccnc1-n1ccn2c(cc3cc(F)ccc32)c1=O.O=Cc1c(Cl)ccnc1-n1cnn2c3c(c(F)c2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1cnn2c3c(cc2c1=O)CCCC3.O=Cc1c(Cl)ccnc1-n1ncn2c(c(F)c3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c(cc3ccccc32)c1=O.O=Cc1c(Cl)ccnc1-n1ncn2c3c(cc2c1=O)CCCCC3.
What is the InChIKey of [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde?
The InChIKey is MJMBYLNOVSRQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN4O5.C18H18BN3O5.C18H17ClN4O2.C17H9ClFN3O2.C17H15ClN4O2.C16H12ClFN4O2.C16H8ClFN4O2.C16H13ClN4O2.C16H9ClN4O2/c1-11-23-25(18-14(10-30-12(2)26)15(21(28)29)5-6-22-18)19(27)16-7-13-8-20(3,4)9-17(13)24(11)16;1-11(23)27-10-13-14(19(25)26)5-6-20-17(13)22-8-7-21-15-4-2-3-12(15)9-16(21)18(22)24;1-10-21-23(16-12(9-24)13(19)4-5-20-16)17(25)14-6-11-7-18(2,3)8-15(11)22(10)14;18-13-3-4-20-16(12(13)9-23)22-6-5-21-14-2-1-11(19)7-10(14)8-15(21)17(22)24;18-13-6-7-19-16(12(13)9-23)22-17(24)15-8-11-4-2-1-3-5-14(11)21(15)10-20-22;17-11-5-6-19-15(10(11)7-23)21-8-20-22-12-4-2-1-3-9(12)13(18)14(22)16(21)24;17-11-5-6-19-15(10(11)7-23)22-16(24)14-13(18)9-3-1-2-4-12(9)21(14)8-20-22;17-12-5-6-18-15(11(12)8-22)20-9-19-21-13-4-2-1-3-10(13)7-14(21)16(20)23;17-12-5-6-18-15(11(12)8-22)21-16(23)14-7-10-3-1-2-4-13(10)20(14)9-19-21/h5-7,28-29H,8-10H2,1-4H3;5-9,25-26H,2-4,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-9H;6-10H,1-5H2;5-8H,1-4H2;1-8H;5-9H,1-4H2;1-9H.
What are the key properties of [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde?
[3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde has a molecular weight of 3161.69 g/mol, XLogP of 18.14, 22 rotatable bonds, 4 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;[3-(acetyloxymethyl)-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(8-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(5-fluoro-4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(10-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4-oxo-6,7,8,9-tetrahydro-[1,2,4]triazino[1,6-a]indol-3-yl)pyridine-3-carbaldehyde;4-chloro-2-(6-oxo-2,4,5-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,7-trien-5-yl)pyridine-3-carbaldehyde;4-chloro-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4,12-trimethyl-9-oxo-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 165029226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).