(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C28H26FN3O4S — CID 92749301

IUPAC(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(OC)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)22-14-19(35-2)12-13-23(22)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1
InChIKeyRCTANSHKWZIXLG-SANMLTNESA-N
MW519.60 g/mol
LogP4.83
Rot. Bonds6

About (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749301) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749301
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(OC)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)22-14-19(35-2)12-13-23(22)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1
InChIKeyRCTANSHKWZIXLG-SANMLTNESA-N
XLogP4.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide with MolForge

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Related Compounds

4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749323
(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
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-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
(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-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749291
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
N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219705
(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749305
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (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) is (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccc(OC)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is RCTANSHKWZIXLG-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-31-21-7-5-4-6-20(21)25-26(27(34)30-15-17-8-10-18(29)11-9-17)32(24(33)16-37-28(25)31)22-14-19(35-2)12-13-23(22)36-3/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1.
What are the key properties of (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).