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

C26H21ClFN3O2S — CID 46338007

IUPAC4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C26H21ClFN3O2S/c1-30-21-8-3-2-7-20(21)23-24(25(33)29-14-16-9-11-18(28)12-10-16)31(22(32)15-34-26(23)30)19-6-4-5-17(27)13-19/h2-13,24H,14-15H2,1H3,(H,29,33)
InChIKeyRQQAFPXBOASGRZ-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.47
Rot. Bonds4

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

4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46338007) has the molecular formula C26H21ClFN3O2S and a molecular weight of 493.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46338007
Molecular FormulaC26H21ClFN3O2S
Molecular Weight493.99 g/mol
Exact Mass493.10
IUPAC Name4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C26H21ClFN3O2S/c1-30-21-8-3-2-7-20(21)23-24(25(33)29-14-16-9-11-18(28)12-10-16)31(22(32)15-34-26(23)30)19-6-4-5-17(27)13-19/h2-13,24H,14-15H2,1H3,(H,29,33)
InChIKeyRQQAFPXBOASGRZ-UHFFFAOYSA-N
XLogP5.47
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46338007) is 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)C(=O)CS2.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is RQQAFPXBOASGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S/c1-30-21-8-3-2-7-20(21)23-24(25(33)29-14-16-9-11-18(28)12-10-16)31(22(32)15-34-26(23)30)19-6-4-5-17(27)13-19/h2-13,24H,14-15H2,1H3,(H,29,33).
What are the key properties of 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46338007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).