N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide

C26H35FN2OS — CID 168967031

IUPACN-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide
SMILESCCSc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)cc1
InChIInChI=1S/C26H35FN2OS/c1-6-31-23-15-22-21(18(2)25(23)28-24(30)16-26(3,4)5)9-7-8-14-29(22)17-19-10-12-20(27)13-11-19/h10-13,15H,6-9,14,16-17H2,1-5H3,(H,28,30)
InChIKeyMGFLZUHAZSCDHV-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.96
Rot. Bonds6

About N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide

N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide (PubChem CID 168967031) has the molecular formula C26H35FN2OS and a molecular weight of 442.64 g/mol. Its IUPAC name is N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide
PubChem CID168967031
Molecular FormulaC26H35FN2OS
Molecular Weight442.64 g/mol
Exact Mass442.25
IUPAC NameN-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide
SMILESCCSc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)cc1
InChIInChI=1S/C26H35FN2OS/c1-6-31-23-15-22-21(18(2)25(23)28-24(30)16-26(3,4)5)9-7-8-14-29(22)17-19-10-12-20(27)13-11-19/h10-13,15H,6-9,14,16-17H2,1-5H3,(H,28,30)
InChIKeyMGFLZUHAZSCDHV-UHFFFAOYSA-N
XLogP6.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide (CID 168967031) is N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide is CCSc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)cc1.
What is the InChIKey of N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide?
The InChIKey is MGFLZUHAZSCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2OS/c1-6-31-23-15-22-21(18(2)25(23)28-24(30)16-26(3,4)5)9-7-8-14-29(22)17-19-10-12-20(27)13-11-19/h10-13,15H,6-9,14,16-17H2,1-5H3,(H,28,30).
What are the key properties of N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide?
N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 442.64 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 168967031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).