(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C27H24BrN3OS — CID 92749621

IUPAC(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C27H24BrN3OS/c28-19-12-14-20(15-13-19)29-27(32)31-17-22-21-9-4-5-11-24(21)33-26(22)30-16-6-10-23(30)25(31)18-7-2-1-3-8-18/h1-3,6-8,10,12-16,25H,4-5,9,11,17H2,(H,29,32)/t25-/m0/s1
InChIKeyLCADMSUQWFTKKJ-VWLOTQADSA-N
MW518.48 g/mol
LogP7.32
Rot. Bonds2

About (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749621) has the molecular formula C27H24BrN3OS and a molecular weight of 518.48 g/mol. Its IUPAC name is (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92749621
Molecular FormulaC27H24BrN3OS
Molecular Weight518.48 g/mol
Exact Mass517.08
IUPAC Name(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C27H24BrN3OS/c28-19-12-14-20(15-13-19)29-27(32)31-17-22-21-9-4-5-11-24(21)33-26(22)30-16-6-10-23(30)25(31)18-7-2-1-3-8-18/h1-3,6-8,10,12-16,25H,4-5,9,11,17H2,(H,29,32)/t25-/m0/s1
InChIKeyLCADMSUQWFTKKJ-VWLOTQADSA-N
XLogP7.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
(7R)-N-(4-bromophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220874
N-(4-bromophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340611
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873311
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
(7R)-7-(3,5-difluorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724786
(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502060
(7R)-N-(3-methylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724704
7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340578
(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724656
(7S)-7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873321

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749621) is (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(Nc1ccc(Br)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccccc1.
What is the InChIKey of (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is LCADMSUQWFTKKJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24BrN3OS/c28-19-12-14-20(15-13-19)29-27(32)31-17-22-21-9-4-5-11-24(21)33-26(22)30-16-6-10-23(30)25(31)18-7-2-1-3-8-18/h1-3,6-8,10,12-16,25H,4-5,9,11,17H2,(H,29,32)/t25-/m0/s1.
What are the key properties of (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).