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

C30H31F3N4O3 — CID 70190769

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

N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 70190769) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• PubChem CID: 70190769
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• SMILES: CCC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NC)cc2)C1=O
• InChI: InChI=1S/C30H31F3N4O3/c1-3-27(38)36-25-14-12-21-16-23(30(31,32)33)13-15-26(21)37(28(25)39)18-19-8-10-20(11-9-19)24-7-5-4-6-22(24)17-35-29(40)34-2/h4-11,13,15-16,25H,3,12,14,17-18H2,1-2H3,(H,36,38)(H2,34,35,40)/t25-/m1/s1
• InChIKey: MFGMAHSFZSSYMF-RUZDIDTESA-N
• XLogP: 5.18
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 70190769) is N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

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

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

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

The InChIKey is MFGMAHSFZSSYMF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-3-27(38)36-25-14-12-21-16-23(30(31,32)33)13-15-26(21)37(28(25)39)18-19-8-10-20(11-9-19)24-7-5-4-6-22(24)17-35-29(40)34-2/h4-11,13,15-16,25H,3,12,14,17-18H2,1-2H3,(H,36,38)(H2,34,35,40)/t25-/m1/s1.

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

N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 552.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 70190769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).