N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

C30H34N4O4 — CID 70191720

About N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 70191720) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• PubChem CID: 70191720
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• SMILES: CCC(=O)N[C@@H]1CCc2cc(OC)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NC)cc2)C1=O
• InChI: InChI=1S/C30H34N4O4/c1-4-28(35)33-26-15-13-22-17-24(38-3)14-16-27(22)34(29(26)36)19-20-9-11-21(12-10-20)25-8-6-5-7-23(25)18-32-30(37)31-2/h5-12,14,16-17,26H,4,13,15,18-19H2,1-3H3,(H,33,35)(H2,31,32,37)/t26-/m1/s1
• InChIKey: UAHSFVMSIKQHHT-AREMUKBSSA-N
• XLogP: 4.17
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The IUPAC name of N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 70191720) is N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

What is the SMILES notation for N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The canonical SMILES for N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CCC(=O)N[C@@H]1CCc2cc(OC)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NC)cc2)C1=O.

What is the InChIKey of N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The InChIKey is UAHSFVMSIKQHHT-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-4-28(35)33-26-15-13-22-17-24(38-3)14-16-27(22)34(29(26)36)19-20-9-11-21(12-10-20)25-8-6-5-7-23(25)18-32-30(37)31-2/h5-12,14,16-17,26H,4,13,15,18-19H2,1-3H3,(H,33,35)(H2,31,32,37)/t26-/m1/s1.

What are the key properties of N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 514.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 70191720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).