(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H24ClN3O2S — CID 92749154

IUPAC(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C27H24ClN3O2S/c1-17-12-13-19(14-21(17)28)31-23(32)16-34-27-24(20-10-6-7-11-22(20)30(27)2)25(31)26(33)29-15-18-8-4-3-5-9-18/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyZJPFGFVYCDRZEQ-RUZDIDTESA-N
MW490.03 g/mol
LogP5.64
Rot. Bonds4

About (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749154) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749154
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C27H24ClN3O2S/c1-17-12-13-19(14-21(17)28)31-23(32)16-34-27-24(20-10-6-7-11-22(20)30(27)2)25(31)26(33)29-15-18-8-4-3-5-9-18/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyZJPFGFVYCDRZEQ-RUZDIDTESA-N
XLogP5.64
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749154) is (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ZJPFGFVYCDRZEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-17-12-13-19(14-21(17)28)31-23(32)16-34-27-24(20-10-6-7-11-22(20)30(27)2)25(31)26(33)29-15-18-8-4-3-5-9-18/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 490.03 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).