N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C25H24FN3O2 — CID 20943913

IUPACN-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C25H24FN3O2/c26-21-12-8-18(9-13-21)17-27-24(30)20-10-14-22(15-11-20)28-25(31)29-16-4-3-6-19-5-1-2-7-23(19)29/h1-2,5,7-15H,3-4,6,16-17H2,(H,27,30)(H,28,31)
InChIKeyLYSNKVLHMLZXRY-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.13
Rot. Bonds4

About N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 20943913) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID20943913
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C25H24FN3O2/c26-21-12-8-18(9-13-21)17-27-24(30)20-10-14-22(15-11-20)28-25(31)29-16-4-3-6-19-5-1-2-7-23(19)29/h1-2,5,7-15H,3-4,6,16-17H2,(H,27,30)(H,28,31)
InChIKeyLYSNKVLHMLZXRY-UHFFFAOYSA-N
XLogP5.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
N-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338580
N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338629
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943948
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943959
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92749456
N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92749457
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 58975118
N-benzyl-4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzamide
CID 54817007

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 20943913) is N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is LYSNKVLHMLZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-21-12-8-18(9-13-21)17-27-24(30)20-10-14-22(15-11-20)28-25(31)29-16-4-3-6-19-5-1-2-7-23(19)29/h1-2,5,7-15H,3-4,6,16-17H2,(H,27,30)(H,28,31).
What are the key properties of N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 20943913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).