(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H23F2N3O3S — CID 92749200

IUPAC(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C27H23F2N3O3S/c1-31-20-9-5-4-8-18(20)24-25(26(34)30-14-16-7-3-6-10-22(16)35-2)32(23(33)15-36-27(24)31)21-13-17(28)11-12-19(21)29/h3-13,25H,14-15H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyLIVVKPCSKJTOKR-RUZDIDTESA-N
MW507.56 g/mol
LogP4.96
Rot. Bonds5

About (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749200) has the molecular formula C27H23F2N3O3S and a molecular weight of 507.56 g/mol. Its IUPAC name is (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749200
Molecular FormulaC27H23F2N3O3S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C27H23F2N3O3S/c1-31-20-9-5-4-8-18(20)24-25(26(34)30-14-16-7-3-6-10-22(16)35-2)32(23(33)15-36-27(24)31)21-13-17(28)11-12-19(21)29/h3-13,25H,14-15H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyLIVVKPCSKJTOKR-RUZDIDTESA-N
XLogP4.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790984
(5S)-4-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749177
(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749169
(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749171
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
(5R)-4-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749204
(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749301
N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219705
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791036
(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749114
4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 11511945

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749200) is (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1cc(F)ccc1F.
What is the InChIKey of (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is LIVVKPCSKJTOKR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23F2N3O3S/c1-31-20-9-5-4-8-18(20)24-25(26(34)30-14-16-7-3-6-10-22(16)35-2)32(23(33)15-36-27(24)31)21-13-17(28)11-12-19(21)29/h3-13,25H,14-15H2,1-2H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).