CID 160725712

C174H180F6N32O11SSi — CID 160725712

IUPAC—
SMILESCOc1cc(C2CC23CC2(CCOC2)CN2C3=NOCC23CCNc2c(F)cccc23)ccc1-n1cnc(C)c1.COc1nc(/C=C2\CC3(CC3)CN3C2=NCC(C)C32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CC4(CC4)S(=O)(=O)N4C3=NOC4(C)c3ccc(F)cn3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CC4)CN4C3=NN(C)CC43CNc4cc(F)ccc43)c3c2[Si](C)(C)CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(CC3)CN3C4=NOC34CNc3cc(F)ccc34)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(CC4)CN4C3=NOC43CNc4cc(F)ccc43)c3c2CC3)cn1
InChIInChI=1S/C31H35FN6OSi.C31H34FN5O3.C29H31FN6O.C29H28FN5O.C28H28FN5O.C26H24FN5O4S/c1-20-15-37(19-34-20)26-8-5-21(23-9-12-40(3,4)28(23)26)13-27-29-35-36(2)18-31(38(29)17-30(39-27)10-11-30)16-33-25-14-22(32)6-7-24(25)31;1-20-14-36(19-34-20)25-7-6-21(12-26(25)38-2)23-13-30(23)15-29(9-11-39-17-29)16-37-28(30)35-40-18-31(37)8-10-33-27-22(31)4-3-5-24(27)32;1-18-13-31-26-20(10-22-5-7-25(27(34-22)37-3)35-14-19(2)33-17-35)12-28(8-9-28)16-36(26)29(18)15-32-24-11-21(30)4-6-23(24)29;1-17-12-34(16-32-17)25-7-5-20(19-3-4-21(19)25)23-11-28(23)13-27(8-9-27)15-35-26(28)33-36-29(35)14-31-24-10-18(30)2-6-22(24)29;1-17-13-33(16-31-17)25-7-2-18(21-4-5-22(21)25)10-19-12-27(8-9-27)15-34-26(19)32-35-28(34)14-30-24-11-20(29)3-6-23(24)28;1-16-14-31(15-29-16)21-5-3-17(20-7-10-35-23(20)21)11-18-12-26(8-9-26)37(33,34)32-24(18)30-36-25(32,2)22-6-4-19(27)13-28-22/h5-8,13-15,19,33H,9-12,16-18H2,1-4H3;3-7,12,14,19,23,33H,8-11,13,15-18H2,1-2H3;4-7,10-11,14,17-18,32H,8-9,12-13,15-16H2,1-3H3;2,5-7,10,12,16,23,31H,3-4,8-9,11,13-15H2,1H3;2-3,6-7,11,13,16,19,30H,4-5,8-10,12,14-15H2,1H3;3-6,11,13-15H,7-10,12H2,1-2H3/b27-13-;;20-10+;;;18-11+
InChIKeyRTRJRIOUIXRGKW-SNBCFXKYSA-N
MW3069.71 g/mol
LogP28.01
Rot. Bonds16

About CID 160725712

CID 160725712 (PubChem CID 160725712) has the molecular formula C174H180F6N32O11SSi and a molecular weight of 3069.71 g/mol.

Molecular Properties

Compound NameCID 160725712
PubChem CID160725712
Molecular FormulaC174H180F6N32O11SSi
Molecular Weight3069.71 g/mol
Exact Mass3067.39
IUPAC Name—
SMILESCOc1cc(C2CC23CC2(CCOC2)CN2C3=NOCC23CCNc2c(F)cccc23)ccc1-n1cnc(C)c1.COc1nc(/C=C2\CC3(CC3)CN3C2=NCC(C)C32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CC4(CC4)S(=O)(=O)N4C3=NOC4(C)c3ccc(F)cn3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CC4)CN4C3=NN(C)CC43CNc4cc(F)ccc43)c3c2[Si](C)(C)CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(CC3)CN3C4=NOC34CNc3cc(F)ccc34)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(CC4)CN4C3=NOC43CNc4cc(F)ccc43)c3c2CC3)cn1
InChIInChI=1S/C31H35FN6OSi.C31H34FN5O3.C29H31FN6O.C29H28FN5O.C28H28FN5O.C26H24FN5O4S/c1-20-15-37(19-34-20)26-8-5-21(23-9-12-40(3,4)28(23)26)13-27-29-35-36(2)18-31(38(29)17-30(39-27)10-11-30)16-33-25-14-22(32)6-7-24(25)31;1-20-14-36(19-34-20)25-7-6-21(12-26(25)38-2)23-13-30(23)15-29(9-11-39-17-29)16-37-28(30)35-40-18-31(37)8-10-33-27-22(31)4-3-5-24(27)32;1-18-13-31-26-20(10-22-5-7-25(27(34-22)37-3)35-14-19(2)33-17-35)12-28(8-9-28)16-36(26)29(18)15-32-24-11-21(30)4-6-23(24)29;1-17-12-34(16-32-17)25-7-5-20(19-3-4-21(19)25)23-11-28(23)13-27(8-9-27)15-35-26(28)33-36-29(35)14-31-24-10-18(30)2-6-22(24)29;1-17-13-33(16-31-17)25-7-2-18(21-4-5-22(21)25)10-19-12-27(8-9-27)15-34-26(19)32-35-28(34)14-30-24-11-20(29)3-6-23(24)28;1-16-14-31(15-29-16)21-5-3-17(20-7-10-35-23(20)21)11-18-12-26(8-9-26)37(33,34)32-24(18)30-36-25(32,2)22-6-4-19(27)13-28-22/h5-8,13-15,19,33H,9-12,16-18H2,1-4H3;3-7,12,14,19,23,33H,8-11,13,15-18H2,1-2H3;4-7,10-11,14,17-18,32H,8-9,12-13,15-16H2,1-3H3;2,5-7,10,12,16,23,31H,3-4,8-9,11,13-15H2,1H3;2-3,6-7,11,13,16,19,30H,4-5,8-10,12,14-15H2,1H3;3-6,11,13-15H,7-10,12H2,1-2H3/b27-13-;;20-10+;;;18-11+
InChIKeyRTRJRIOUIXRGKW-SNBCFXKYSA-N
XLogP28.01
TPSA406.90 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003069.71
LogP ≤ 528.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Related Compounds

CID 159500529
CID 159500529
8-[[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(4-fluorophenyl)-3-methylspiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];3'-(4-fluorophenyl)-2-methoxy-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3'-methylspiro[1,2λ5-oxaphospholane-5,6'-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] 2-oxide;3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-3-methylspiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];4-(4-fluorophenyl)-9-[(1-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl)methyl]spiro[4,6,8,9-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-7,3'-oxetane];3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];3-(4-fluorophenyl)-3-methyl-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]
CID 157130624
(9Z)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-azetidine];(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-oxane];bis((9Z)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,1'-cyclopropane]);(9Z)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[2,3,4,6-tetrahydropyrimido[2,1-c][1,4]oxazine-7,3'-oxetane];(9Z)-4-(4-fluorophenyl)-9-[[5-(3-methyl-1,2,4-triazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[2,3,4,6-tetrahydropyrimido[2,1-c][1,4]oxazine-7,3'-oxetane]
CID 162063368
CID 123275958
CID 123275958
(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
CID 42610155
3-(5-fluoro-3-pyridinyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]
CID 74819842
[5-[(9E)-9-[[3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]-4-yl]-2-fluorophenyl]-diethyl-methylsilane;[2-fluoro-5-[(9E)-9-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,1'-cyclopropane]-4-yl]phenyl]-dimethyl-phenylsilane;[2-fluoro-5-[(9E)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-oxetane]-4-yl]phenyl]-trimethylsilane;[2-fluoro-5-[(9E)-9-[[5-(3-methyl-1,2,4-triazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-oxetane]-4-yl]phenyl]-trimethylsilane;[(8E)-3-(4-fluoro-3-trimethylsilylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;[(8E)-3-(4-fluoro-3-trimethylsilylphenyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol
CID 160558501
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylspiro[6,8-dihydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610533
6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 67546006
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610466
CID 157421540
CID 157421540
[(8E)-3-(2,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46200043

Frequently Asked Questions

What is the IUPAC name of CID 160725712?
The IUPAC name of CID 160725712 (CID 160725712) is not available.
What is the SMILES notation for CID 160725712?
The canonical SMILES for CID 160725712 is COc1cc(C2CC23CC2(CCOC2)CN2C3=NOCC23CCNc2c(F)cccc23)ccc1-n1cnc(C)c1.COc1nc(/C=C2\CC3(CC3)CN3C2=NCC(C)C32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CC4(CC4)S(=O)(=O)N4C3=NOC4(C)c3ccc(F)cn3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CC4)CN4C3=NN(C)CC43CNc4cc(F)ccc43)c3c2[Si](C)(C)CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(CC3)CN3C4=NOC34CNc3cc(F)ccc34)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(CC4)CN4C3=NOC43CNc4cc(F)ccc43)c3c2CC3)cn1.
What is the InChIKey of CID 160725712?
The InChIKey is RTRJRIOUIXRGKW-SNBCFXKYSA-N. The full InChI is InChI=1S/C31H35FN6OSi.C31H34FN5O3.C29H31FN6O.C29H28FN5O.C28H28FN5O.C26H24FN5O4S/c1-20-15-37(19-34-20)26-8-5-21(23-9-12-40(3,4)28(23)26)13-27-29-35-36(2)18-31(38(29)17-30(39-27)10-11-30)16-33-25-14-22(32)6-7-24(25)31;1-20-14-36(19-34-20)25-7-6-21(12-26(25)38-2)23-13-30(23)15-29(9-11-39-17-29)16-37-28(30)35-40-18-31(37)8-10-33-27-22(31)4-3-5-24(27)32;1-18-13-31-26-20(10-22-5-7-25(27(34-22)37-3)35-14-19(2)33-17-35)12-28(8-9-28)16-36(26)29(18)15-32-24-11-21(30)4-6-23(24)29;1-17-12-34(16-32-17)25-7-5-20(19-3-4-21(19)25)23-11-28(23)13-27(8-9-27)15-35-26(28)33-36-29(35)14-31-24-10-18(30)2-6-22(24)29;1-17-13-33(16-31-17)25-7-2-18(21-4-5-22(21)25)10-19-12-27(8-9-27)15-34-26(19)32-35-28(34)14-30-24-11-20(29)3-6-23(24)28;1-16-14-31(15-29-16)21-5-3-17(20-7-10-35-23(20)21)11-18-12-26(8-9-26)37(33,34)32-24(18)30-36-25(32,2)22-6-4-19(27)13-28-22/h5-8,13-15,19,33H,9-12,16-18H2,1-4H3;3-7,12,14,19,23,33H,8-11,13,15-18H2,1-2H3;4-7,10-11,14,17-18,32H,8-9,12-13,15-16H2,1-3H3;2,5-7,10,12,16,23,31H,3-4,8-9,11,13-15H2,1H3;2-3,6-7,11,13,16,19,30H,4-5,8-10,12,14-15H2,1H3;3-6,11,13-15H,7-10,12H2,1-2H3/b27-13-;;20-10+;;;18-11+.
What are the key properties of CID 160725712?
CID 160725712 has a molecular weight of 3069.71 g/mol, XLogP of 28.01, 16 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160725712 is sourced from PubChem (CID 160725712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).