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

C29H28FN3O2S — CID 50790989

IUPACN-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O2S/c1-19-7-9-20(10-8-19)15-16-33-25(34)18-36-29-26(23-5-3-4-6-24(23)32(29)2)27(33)28(35)31-17-21-11-13-22(30)14-12-21/h3-14,27H,15-18H2,1-2H3,(H,31,35)
InChIKeyOFIVWTLIOSSHNH-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.16
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50790989) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50790989
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC NameN-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O2S/c1-19-7-9-20(10-8-19)15-16-33-25(34)18-36-29-26(23-5-3-4-6-24(23)32(29)2)27(33)28(35)31-17-21-11-13-22(30)14-12-21/h3-14,27H,15-18H2,1-2H3,(H,31,35)
InChIKeyOFIVWTLIOSSHNH-UHFFFAOYSA-N
XLogP5.16
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50790989) is N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cc1ccc(CCN2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is OFIVWTLIOSSHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-19-7-9-20(10-8-19)15-16-33-25(34)18-36-29-26(23-5-3-4-6-24(23)32(29)2)27(33)28(35)31-17-21-11-13-22(30)14-12-21/h3-14,27H,15-18H2,1-2H3,(H,31,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50790989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).