N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C28H26ClN3O3S — CID 11511945

IUPACN-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1
InChIInChI=1S/C28H26ClN3O3S/c1-17-13-22(23(35-3)14-20(17)29)32-24(33)16-36-28-25(19-11-7-8-12-21(19)31(28)2)26(32)27(34)30-15-18-9-5-4-6-10-18/h4-14,26H,15-16H2,1-3H3,(H,30,34)
InChIKeyYXHHPVFTYJJWQR-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.65
Rot. Bonds5

About N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 11511945) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID11511945
Molecular FormulaC28H26ClN3O3S
Molecular Weight520.05 g/mol
Exact Mass519.14
IUPAC NameN-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1
InChIInChI=1S/C28H26ClN3O3S/c1-17-13-22(23(35-3)14-20(17)29)32-24(33)16-36-28-25(19-11-7-8-12-21(19)31(28)2)26(32)27(34)30-15-18-9-5-4-6-10-18/h4-14,26H,15-16H2,1-3H3,(H,30,34)
InChIKeyYXHHPVFTYJJWQR-UHFFFAOYSA-N
XLogP5.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 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) is N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1cc(Cl)c(C)cc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is YXHHPVFTYJJWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-17-13-22(23(35-3)14-20(17)29)32-24(33)16-36-28-25(19-11-7-8-12-21(19)31(28)2)26(32)27(34)30-15-18-9-5-4-6-10-18/h4-14,26H,15-16H2,1-3H3,(H,30,34).
What are the key properties of N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 520.05 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 11511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).