2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C153H127ClFN21O14 — CID 158908927

IUPAC2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(Cl)cc1-c1[nH]c2cccc3c2c1CCNC3=O.Nc1cccc(C#Cc2[nH]c3cccc4c3c2CCNC4=O)c1.O=C(O)c1[nH]c2cccc3c2c1CCNC3=O.O=C(O)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=C1NCCc2c(-c3[nH]c4cccc5c4c3CCNC5=O)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc(CN4CCCC4)c(F)c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3cccc(-c4ccccc4)c3)[nH]c3cccc1c23
InChIInChI=1S/C23H18N2O.C22H22FN3O.C22H18N4O2.2C19H15N3O.C18H15ClN2O2.C18H14N2O3.C12H10N2O3/c26-23-19-10-5-11-20-21(19)18(12-13-24-23)22(25-20)17-9-4-8-16(14-17)15-6-2-1-3-7-15;23-18-12-14(6-7-15(18)13-26-10-1-2-11-26)21-16-8-9-24-22(27)17-4-3-5-19(25-21)20(16)17;27-21-13-3-1-5-15-17(13)11(7-9-23-21)19(25-15)20-12-8-10-24-22(28)14-4-2-6-16(26-20)18(12)14;23-19-14-2-1-3-16-17(14)13(7-9-21-19)18(22-16)12-4-5-15-11(10-12)6-8-20-15;20-13-4-1-3-12(11-13)7-8-16-14-9-10-21-19(23)15-5-2-6-17(22-16)18(14)15;1-23-15-6-5-10(19)9-13(15)17-11-7-8-20-18(22)12-3-2-4-14(21-17)16(11)12;21-17-13-2-1-3-14-15(13)12(8-9-19-17)16(20-14)10-4-6-11(7-5-10)18(22)23;15-11-7-2-1-3-8-9(7)6(4-5-13-11)10(14-8)12(16)17/h1-11,14,25H,12-13H2,(H,24,26);3-7,12,25H,1-2,8-11,13H2,(H,24,27);1-6,25-26H,7-10H2,(H,23,27)(H,24,28);1-6,8,10,20,22H,7,9H2,(H,21,23);1-6,11,22H,9-10,20H2,(H,21,23);2-6,9,21H,7-8H2,1H3,(H,20,22);1-7,20H,8-9H2,(H,19,21)(H,22,23);1-3,14H,4-5H2,(H,13,15)(H,16,17)
InChIKeyJGJYOVAGDXWPSW-UHFFFAOYSA-N
MW2538.28 g/mol
LogP25.32
Rot. Bonds12

About 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 158908927) has the molecular formula C153H127ClFN21O14 and a molecular weight of 2538.28 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID158908927
Molecular FormulaC153H127ClFN21O14
Molecular Weight2538.28 g/mol
Exact Mass2535.95
IUPAC Name2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(Cl)cc1-c1[nH]c2cccc3c2c1CCNC3=O.Nc1cccc(C#Cc2[nH]c3cccc4c3c2CCNC4=O)c1.O=C(O)c1[nH]c2cccc3c2c1CCNC3=O.O=C(O)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=C1NCCc2c(-c3[nH]c4cccc5c4c3CCNC5=O)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc(CN4CCCC4)c(F)c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3cccc(-c4ccccc4)c3)[nH]c3cccc1c23
InChIInChI=1S/C23H18N2O.C22H22FN3O.C22H18N4O2.2C19H15N3O.C18H15ClN2O2.C18H14N2O3.C12H10N2O3/c26-23-19-10-5-11-20-21(19)18(12-13-24-23)22(25-20)17-9-4-8-16(14-17)15-6-2-1-3-7-15;23-18-12-14(6-7-15(18)13-26-10-1-2-11-26)21-16-8-9-24-22(27)17-4-3-5-19(25-21)20(16)17;27-21-13-3-1-5-15-17(13)11(7-9-23-21)19(25-15)20-12-8-10-24-22(28)14-4-2-6-16(26-20)18(12)14;23-19-14-2-1-3-16-17(14)13(7-9-21-19)18(22-16)12-4-5-15-11(10-12)6-8-20-15;20-13-4-1-3-12(11-13)7-8-16-14-9-10-21-19(23)15-5-2-6-17(22-16)18(14)15;1-23-15-6-5-10(19)9-13(15)17-11-7-8-20-18(22)12-3-2-4-14(21-17)16(11)12;21-17-13-2-1-3-14-15(13)12(8-9-19-17)16(20-14)10-4-6-11(7-5-10)18(22)23;15-11-7-2-1-3-8-9(7)6(4-5-13-11)10(14-8)12(16)17/h1-11,14,25H,12-13H2,(H,24,26);3-7,12,25H,1-2,8-11,13H2,(H,24,27);1-6,25-26H,7-10H2,(H,23,27)(H,24,28);1-6,8,10,20,22H,7,9H2,(H,21,23);1-6,11,22H,9-10,20H2,(H,21,23);2-6,9,21H,7-8H2,1H3,(H,20,22);1-7,20H,8-9H2,(H,19,21)(H,22,23);1-3,14H,4-5H2,(H,13,15)(H,16,17)
InChIKeyJGJYOVAGDXWPSW-UHFFFAOYSA-N
XLogP25.32
TPSA532.89 Ų
H-Bond Donors22
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.28
LogP ≤ 525.32
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 158908927) is 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is COc1ccc(Cl)cc1-c1[nH]c2cccc3c2c1CCNC3=O.Nc1cccc(C#Cc2[nH]c3cccc4c3c2CCNC4=O)c1.O=C(O)c1[nH]c2cccc3c2c1CCNC3=O.O=C(O)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.O=C1NCCc2c(-c3[nH]c4cccc5c4c3CCNC5=O)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc(CN4CCCC4)c(F)c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23.O=C1NCCc2c(-c3cccc(-c4ccccc4)c3)[nH]c3cccc1c23.
What is the InChIKey of 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is JGJYOVAGDXWPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O.C22H22FN3O.C22H18N4O2.2C19H15N3O.C18H15ClN2O2.C18H14N2O3.C12H10N2O3/c26-23-19-10-5-11-20-21(19)18(12-13-24-23)22(25-20)17-9-4-8-16(14-17)15-6-2-1-3-7-15;23-18-12-14(6-7-15(18)13-26-10-1-2-11-26)21-16-8-9-24-22(27)17-4-3-5-19(25-21)20(16)17;27-21-13-3-1-5-15-17(13)11(7-9-23-21)19(25-15)20-12-8-10-24-22(28)14-4-2-6-16(26-20)18(12)14;23-19-14-2-1-3-16-17(14)13(7-9-21-19)18(22-16)12-4-5-15-11(10-12)6-8-20-15;20-13-4-1-3-12(11-13)7-8-16-14-9-10-21-19(23)15-5-2-6-17(22-16)18(14)15;1-23-15-6-5-10(19)9-13(15)17-11-7-8-20-18(22)12-3-2-4-14(21-17)16(11)12;21-17-13-2-1-3-14-15(13)12(8-9-19-17)16(20-14)10-4-6-11(7-5-10)18(22)23;15-11-7-2-1-3-8-9(7)6(4-5-13-11)10(14-8)12(16)17/h1-11,14,25H,12-13H2,(H,24,26);3-7,12,25H,1-2,8-11,13H2,(H,24,27);1-6,25-26H,7-10H2,(H,23,27)(H,24,28);1-6,8,10,20,22H,7,9H2,(H,21,23);1-6,11,22H,9-10,20H2,(H,21,23);2-6,9,21H,7-8H2,1H3,(H,20,22);1-7,20H,8-9H2,(H,19,21)(H,22,23);1-3,14H,4-5H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 2538.28 g/mol, XLogP of 25.32, 12 rotatable bonds, 22 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)ethynyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(5-chloro-2-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(1H-indol-5-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylic acid;4-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)benzoic acid;2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-(3-phenylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158908927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).