(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C30H24Cl3N7O2 — CID 118277397

IUPAC(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O
InChIInChI=1S/C30H24Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-34-14-24(29)36-30(17)42)39-16-35-23(12-28(39)41)21-11-20(31)8-9-26(21)40-15-27(33)37-38-40/h3,5-6,8-17,25H,2,4,7H2,1H3,(H,36,42)/t17-,25+/m1/s1
InChIKeyLLDGBFQLPUXLPF-NSYGIPOTSA-N
MW620.93 g/mol
LogP6.86
Rot. Bonds3

About (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 118277397) has the molecular formula C30H24Cl3N7O2 and a molecular weight of 620.93 g/mol. Its IUPAC name is (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
PubChem CID118277397
Molecular FormulaC30H24Cl3N7O2
Molecular Weight620.93 g/mol
Exact Mass619.11
IUPAC Name(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O
InChIInChI=1S/C30H24Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-34-14-24(29)36-30(17)42)39-16-35-23(12-28(39)41)21-11-20(31)8-9-26(21)40-15-27(33)37-38-40/h3,5-6,8-17,25H,2,4,7H2,1H3,(H,36,42)/t17-,25+/m1/s1
InChIKeyLLDGBFQLPUXLPF-NSYGIPOTSA-N
XLogP6.86
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one with MolForge

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Related Compounds

(9R,13S)-13-[4-[5-chloro-2-(4-cyclopropyltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195523
(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195520
14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 135192319
1-[4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123575304
13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(triaminomethyl)-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123383104
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118277143
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaene-16-carbonitrile
CID 123858071
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5,9-dimethyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 136947820
14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
CID 123751196
(9R,13S)-13-[4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277283
14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
CID 123156577
2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 118277569

Frequently Asked Questions

What is the IUPAC name of (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 118277397) is (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O.
What is the InChIKey of (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The InChIKey is LLDGBFQLPUXLPF-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H24Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-34-14-24(29)36-30(17)42)39-16-35-23(12-28(39)41)21-11-20(31)8-9-26(21)40-15-27(33)37-38-40/h3,5-6,8-17,25H,2,4,7H2,1H3,(H,36,42)/t17-,25+/m1/s1.
What are the key properties of (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 620.93 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 118277397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).