1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide

C31H33N7O2 — CID 19025557

About 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide

1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide (PubChem CID 19025557) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 19025557
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide
• SMILES: NC1(C(=O)NC2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)CCCCC1
• InChI: InChI=1S/C31H33N7O2/c32-31(18-6-1-7-19-31)30(40)33-26-17-16-23-8-2-5-11-27(23)38(29(26)39)20-21-12-14-22(15-13-21)24-9-3-4-10-25(24)28-34-36-37-35-28/h2-5,8-15,26H,1,6-7,16-20,32H2,(H,33,40)(H,34,35,36,37)
• InChIKey: ZWNPBZCFZCFWKZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide (CID 19025557) is 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide is NC1(C(=O)NC2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)C2=O)CCCCC1.

What is the InChIKey of 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide?

The InChIKey is ZWNPBZCFZCFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c32-31(18-6-1-7-19-31)30(40)33-26-17-16-23-8-2-5-11-27(23)38(29(26)39)20-21-12-14-22(15-13-21)24-9-3-4-10-25(24)28-34-36-37-35-28/h2-5,8-15,26H,1,6-7,16-20,32H2,(H,33,40)(H,34,35,36,37).

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

1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 19025557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).