(2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide

C29H32N6O3 — CID 147319968

About (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide

(2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide (PubChem CID 147319968) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide
• PubChem CID: 147319968
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4nnnn4C)ccc23)C1=O
• InChI: InChI=1S/C29H32N6O3/c1-5-18(2)28(36)30-24-14-11-19-8-6-7-9-25(19)35(29(24)37)17-23-22-13-10-21(27-31-32-33-34(27)3)16-20(22)12-15-26(23)38-4/h6-10,12-13,15-16,18,24H,5,11,14,17H2,1-4H3,(H,30,36)/t18-,24+/m1/s1
• InChIKey: CZPLCIMRTRVXSS-KOSHJBKYSA-N
• XLogP: 4.05
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide (CID 147319968) is (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4nnnn4C)ccc23)C1=O.

What is the InChIKey of (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide?

The InChIKey is CZPLCIMRTRVXSS-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-18(2)28(36)30-24-14-11-19-8-6-7-9-25(19)35(29(24)37)17-23-22-13-10-21(27-31-32-33-34(27)3)16-20(22)12-15-26(23)38-4/h6-10,12-13,15-16,18,24H,5,11,14,17H2,1-4H3,(H,30,36)/t18-,24+/m1/s1.

What are the key properties of (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide?

(2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide has a molecular weight of 512.61 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-1-[[2-methoxy-6-(1-methyltetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 147319968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).