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

C25H24FN3O2 — CID 20943972

IUPACN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c26-20-10-14-21(15-11-20)27-24(30)17-18-8-12-22(13-9-18)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)
InChIKeyBTOLRSSCIAXWPN-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.38
Rot. Bonds4

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

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 20943972) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID20943972
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c26-20-10-14-21(15-11-20)27-24(30)17-18-8-12-22(13-9-18)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)
InChIKeyBTOLRSSCIAXWPN-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide with MolForge

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Related Compounds

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-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943959
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944006
7-fluoro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69220426
8-fluoro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 10214790
N-[4-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944044
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994248

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 20943972) is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)Nc1ccc(F)cc1.
What is the InChIKey of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is BTOLRSSCIAXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-20-10-14-21(15-11-20)27-24(30)17-18-8-12-22(13-9-18)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-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 20943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).