1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide

C35H42N4O3 — CID 3009401

About 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide

1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3009401) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3009401
• Molecular Formula: C35H42N4O3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.33
• IUPAC Name: 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CN1CCC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc21
• InChI: InChI=1S/C35H42N4O3/c1-37-16-13-29(35(40)36-31-8-3-26(4-9-31)25-38(2)32-14-19-41-20-15-32)24-30-23-28(7-12-34(30)37)27-5-10-33(11-6-27)39-17-21-42-22-18-39/h3-12,23-24,32H,13-22,25H2,1-2H3,(H,36,40)
• InChIKey: FLRPMAYLUPYBJA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3009401) is 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide is CN1CCC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc21.

What is the InChIKey of 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is FLRPMAYLUPYBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-37-16-13-29(35(40)36-31-8-3-26(4-9-31)25-38(2)32-14-19-41-20-15-32)24-30-23-28(7-12-34(30)37)27-5-10-33(11-6-27)39-17-21-42-22-18-39/h3-12,23-24,32H,13-22,25H2,1-2H3,(H,36,40).

What are the key properties of 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3009401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).