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

C27H21F4N3O2S — CID 46338008

IUPACN-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C27H21F4N3O2S/c1-33-21-8-3-2-7-20(21)23-24(25(36)32-14-16-9-11-18(28)12-10-16)34(22(35)15-37-26(23)33)19-6-4-5-17(13-19)27(29,30)31/h2-13,24H,14-15H2,1H3,(H,32,36)
InChIKeyCFKHBMRMYJLERC-UHFFFAOYSA-N
MW527.54 g/mol
LogP5.83
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46338008) has the molecular formula C27H21F4N3O2S and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46338008
Molecular FormulaC27H21F4N3O2S
Molecular Weight527.54 g/mol
Exact Mass527.13
IUPAC NameN-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2
InChIInChI=1S/C27H21F4N3O2S/c1-33-21-8-3-2-7-20(21)23-24(25(36)32-14-16-9-11-18(28)12-10-16)34(22(35)15-37-26(23)33)19-6-4-5-17(13-19)27(29,30)31/h2-13,24H,14-15H2,1H3,(H,32,36)
InChIKeyCFKHBMRMYJLERC-UHFFFAOYSA-N
XLogP5.83
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.83
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-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46338008) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(c1cccc(C(F)(F)F)c1)C(=O)CS2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is CFKHBMRMYJLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2S/c1-33-21-8-3-2-7-20(21)23-24(25(36)32-14-16-9-11-18(28)12-10-16)34(22(35)15-37-26(23)33)19-6-4-5-17(13-19)27(29,30)31/h2-13,24H,14-15H2,1H3,(H,32,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 5.83, 4 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-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).