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

C27H22F3N3O2S — CID 46337973

IUPACN-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C27H22F3N3O2S/c1-32-21-13-6-5-12-20(21)23-24(25(35)31-15-17-8-3-2-4-9-17)33(22(34)16-36-26(23)32)19-11-7-10-18(14-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,31,35)
InChIKeyMWPIIHGKEPCVOM-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.69
Rot. Bonds4

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

N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46337973) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46337973
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC NameN-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C27H22F3N3O2S/c1-32-21-13-6-5-12-20(21)23-24(25(35)31-15-17-8-3-2-4-9-17)33(22(34)16-36-26(23)32)19-11-7-10-18(14-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,31,35)
InChIKeyMWPIIHGKEPCVOM-UHFFFAOYSA-N
XLogP5.69
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46337973) is N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccccc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2.
What is the InChIKey of N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is MWPIIHGKEPCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c1-32-21-13-6-5-12-20(21)23-24(25(35)31-15-17-8-3-2-4-9-17)33(22(34)16-36-26(23)32)19-11-7-10-18(14-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,31,35).
What are the key properties of N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46337973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).