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

C25H24FN3O2 — CID 20943948

IUPACN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1cccc(NC(=O)N2CCCCc3ccccc32)c1
InChIInChI=1S/C25H24FN3O2/c26-22-13-3-1-10-20(22)17-27-24(30)19-11-7-12-21(16-19)28-25(31)29-15-6-5-9-18-8-2-4-14-23(18)29/h1-4,7-8,10-14,16H,5-6,9,15,17H2,(H,27,30)(H,28,31)
InChIKeyQXGAGBBQEMWOFM-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.13
Rot. Bonds4

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

N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 20943948) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID20943948
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1cccc(NC(=O)N2CCCCc3ccccc32)c1
InChIInChI=1S/C25H24FN3O2/c26-22-13-3-1-10-20(22)17-27-24(30)19-11-7-12-21(16-19)28-25(31)29-15-6-5-9-18-8-2-4-14-23(18)29/h1-4,7-8,10-14,16H,5-6,9,15,17H2,(H,27,30)(H,28,31)
InChIKeyQXGAGBBQEMWOFM-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-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338632
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943944
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
3-acetamido-N-[(2-fluorophenyl)methyl]benzamide
CID 8012881
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]benzamide
CID 8870626
4-(2,3-dihydroindole-1-carbonyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 109047185
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943959
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
N-(naphthalen-1-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69223792
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 894781
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
ethyl N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9375024

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 20943948) is N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(NCc1ccccc1F)c1cccc(NC(=O)N2CCCCc3ccccc32)c1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is QXGAGBBQEMWOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-22-13-3-1-10-20(22)17-27-24(30)19-11-7-12-21(16-19)28-25(31)29-15-6-5-9-18-8-2-4-14-23(18)29/h1-4,7-8,10-14,16H,5-6,9,15,17H2,(H,27,30)(H,28,31).
What are the key properties of N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[3-[(2-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-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 20943948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).