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

C32H36FN7O3 — CID 22864258

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

N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22864258) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 22864258
• Molecular Formula: C32H36FN7O3
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.29
• IUPAC Name: N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C32H36FN7O3/c1-20(41)17-34-32(2,3)16-29(42)35-28-15-24-14-25(33)13-12-23(24)19-40(31(28)43)18-21-8-10-22(11-9-21)26-6-4-5-7-27(26)30-36-38-39-37-30/h4-14,20,28,34,41H,15-19H2,1-3H3,(H,35,42)(H,36,37,38,39)/t20-,28-/m1/s1
• InChIKey: PUNUBSXXHNBJRV-PIIWDFAUSA-N
• XLogP: 3.38
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22864258) is N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.

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

The InChIKey is PUNUBSXXHNBJRV-PIIWDFAUSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-20(41)17-34-32(2,3)16-29(42)35-28-15-24-14-25(33)13-12-23(24)19-40(31(28)43)18-21-8-10-22(11-9-21)26-6-4-5-7-27(26)30-36-38-39-37-30/h4-14,20,28,34,41H,15-19H2,1-3H3,(H,35,42)(H,36,37,38,39)/t20-,28-/m1/s1.

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

N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 585.68 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22864258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).