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

C30H32N4O3 — CID 162000883

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

(2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide (PubChem CID 162000883) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide
• PubChem CID: 162000883
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: (2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-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(-c4cn[nH]c4)ccc23)C1=O
• InChI: InChI=1S/C30H32N4O3/c1-4-19(2)29(35)33-26-13-10-20-7-5-6-8-27(20)34(30(26)36)18-25-24-12-9-21(23-16-31-32-17-23)15-22(24)11-14-28(25)37-3/h5-9,11-12,14-17,19,26H,4,10,13,18H2,1-3H3,(H,31,32)(H,33,35)/t19-,26+/m1/s1
• InChIKey: YSEQZWZCZRILJC-BCHFMIIMSA-N
• XLogP: 5.25
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide (CID 162000883) is (2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-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(-c4cn[nH]c4)ccc23)C1=O.

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

The InChIKey is YSEQZWZCZRILJC-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-4-19(2)29(35)33-26-13-10-20-7-5-6-8-27(20)34(30(26)36)18-25-24-12-9-21(23-16-31-32-17-23)15-22(24)11-14-28(25)37-3/h5-9,11-12,14-17,19,26H,4,10,13,18H2,1-3H3,(H,31,32)(H,33,35)/t19-,26+/m1/s1.

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

(2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide has a molecular weight of 496.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 162000883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).