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

C28H26FN3O2S — CID 92749323

IUPAC(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O2S/c1-17-8-9-18(2)23(14-17)32-24(33)16-35-28-25(21-6-4-5-7-22(21)31(28)3)26(32)27(34)30-15-19-10-12-20(29)13-11-19/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1
InChIKeyHEYHSRFKEYHPTQ-SANMLTNESA-N
MW487.60 g/mol
LogP5.43
Rot. Bonds4

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

(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749323) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is (5S)-4-(2,5-dimethylphenyl)-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-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749323
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC Name(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O2S/c1-17-8-9-18(2)23(14-17)32-24(33)16-35-28-25(21-6-4-5-7-22(21)31(28)3)26(32)27(34)30-15-19-10-12-20(29)13-11-19/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1
InChIKeyHEYHSRFKEYHPTQ-SANMLTNESA-N
XLogP5.43
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2,5-dimethylphenyl)-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-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749323) is (5S)-4-(2,5-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cc1ccc(C)c(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is HEYHSRFKEYHPTQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-17-8-9-18(2)23(14-17)32-24(33)16-35-28-25(21-6-4-5-7-22(21)31(28)3)26(32)27(34)30-15-19-10-12-20(29)13-11-19/h4-14,26H,15-16H2,1-3H3,(H,30,34)/t26-/m0/s1.
What are the key properties of (5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).