(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

C28H25ClFN3O2S — CID 92724808

IUPAC(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
SMILESCOc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H25ClFN3O2S/c1-35-24-12-11-18(29)15-22(24)31-28(34)33-16-21-20-8-2-3-10-25(20)36-27(21)32-13-5-9-23(32)26(33)17-6-4-7-19(30)14-17/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyGNMOGJCBWKPUOM-AREMUKBSSA-N
MW522.05 g/mol
LogP7.36
Rot. Bonds3

About (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

(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 (PubChem CID 92724808) has the molecular formula C28H25ClFN3O2S and a molecular weight of 522.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92724808
Molecular FormulaC28H25ClFN3O2S
Molecular Weight522.05 g/mol
Exact Mass521.13
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H25ClFN3O2S/c1-35-24-12-11-18(29)15-22(24)31-28(34)33-16-21-20-8-2-3-10-25(20)36-27(21)32-13-5-9-23(32)26(33)17-6-4-7-19(30)14-17/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyGNMOGJCBWKPUOM-AREMUKBSSA-N
XLogP7.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-N-(5-chloro-2-methoxyphenyl)-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 98220884
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
N-(2-methoxy-5-methylphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948082
(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
N-(5-chloro-2-methoxyphenyl)-7-thiophen-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 46340691
(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
(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
N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948076
N-(2,5-dimethoxyphenyl)-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 50792487
(7R)-7-(4-fluorophenyl)-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 92716458
methyl 4-chloro-2-[[7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 20948079
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1.
What is the InChIKey of (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?
The InChIKey is GNMOGJCBWKPUOM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClFN3O2S/c1-35-24-12-11-18(29)15-22(24)31-28(34)33-16-21-20-8-2-3-10-25(20)36-27(21)32-13-5-9-23(32)26(33)17-6-4-7-19(30)14-17/h4-7,9,11-15,26H,2-3,8,10,16H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.05 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92724808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).