N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide

C35H37FN4O4 — CID 139715717

About N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide

N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide (PubChem CID 139715717) has the molecular formula C35H37FN4O4 and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide
• PubChem CID: 139715717
• Molecular Formula: C35H37FN4O4
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.28
• IUPAC Name: N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide
• SMILES: CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CC(N)=O)cc2)C1=O)NCc1ccco1
• InChI: InChI=1S/C35H37FN4O4/c1-35(2,38-21-28-7-5-17-44-28)20-33(42)39-30-15-13-26-18-27(36)14-16-31(26)40(34(30)43)22-23-9-11-24(12-10-23)29-8-4-3-6-25(29)19-32(37)41/h3-12,14,16-18,30,38H,13,15,19-22H2,1-2H3,(H2,37,41)(H,39,42)/t30-/m1/s1
• InChIKey: LBRINKLBGSSEOG-SSEXGKCCSA-N
• XLogP: 5.04
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide?

The IUPAC name of N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide (CID 139715717) is N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide.

What is the SMILES notation for N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide?

The canonical SMILES for N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CC(N)=O)cc2)C1=O)NCc1ccco1.

What is the InChIKey of N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide?

The InChIKey is LBRINKLBGSSEOG-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H37FN4O4/c1-35(2,38-21-28-7-5-17-44-28)20-33(42)39-30-15-13-26-18-27(36)14-16-31(26)40(34(30)43)22-23-9-11-24(12-10-23)29-8-4-3-6-25(29)19-32(37)41/h3-12,14,16-18,30,38H,13,15,19-22H2,1-2H3,(H2,37,41)(H,39,42)/t30-/m1/s1.

What are the key properties of N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide?

N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide has a molecular weight of 596.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide is sourced from PubChem (CID 139715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).