(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H26FN3OS — CID 92749704

IUPAC(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H26FN3OS/c1-18-8-2-4-12-23(18)30-28(33)32-17-22-21-11-3-5-14-25(21)34-27(22)31-15-7-13-24(31)26(32)19-9-6-10-20(29)16-19/h2,4,6-10,12-13,15-16,26H,3,5,11,14,17H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyGRRAGUSHCMZIJI-AREMUKBSSA-N
MW471.60 g/mol
LogP7.00
Rot. Bonds2

About (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749704) has the molecular formula C28H26FN3OS and a molecular weight of 471.60 g/mol. Its IUPAC name is (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92749704
Molecular FormulaC28H26FN3OS
Molecular Weight471.60 g/mol
Exact Mass471.18
IUPAC Name(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H26FN3OS/c1-18-8-2-4-12-23(18)30-28(33)32-17-22-21-11-3-5-14-25(21)34-27(22)31-15-7-13-24(31)26(32)19-9-6-10-20(29)16-19/h2,4,6-10,12-13,15-16,26H,3,5,11,14,17H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyGRRAGUSHCMZIJI-AREMUKBSSA-N
XLogP7.00
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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

(7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873315
(7R)-N-(3,5-dimethylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502083
N-(3-fluoro-4-methylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340554
N-(2,4-dimethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948053
(7R)-N-(5-chloro-2-methoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724808
(7R)-N-(3-chlorophenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749696
7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948057
7-methyl-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340799
(7S)-7-(3,5-difluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724777
(7S)-N-(2-fluorophenyl)-7-(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 92749569
N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340549
(7S)-N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749707

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749704) is (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1.
What is the InChIKey of (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 GRRAGUSHCMZIJI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3OS/c1-18-8-2-4-12-23(18)30-28(33)32-17-22-21-11-3-5-14-25(21)34-27(22)31-15-7-13-24(31)26(32)19-9-6-10-20(29)16-19/h2,4,6-10,12-13,15-16,26H,3,5,11,14,17H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 471.60 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-fluorophenyl)-N-(2-methylphenyl)-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 92749704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).