N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

C28H23BrN2O7 — CID 125428493

About N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 125428493) has the molecular formula C28H23BrN2O7 and a molecular weight of 579.40 g/mol. Its IUPAC name is N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 125428493
• Molecular Formula: C28H23BrN2O7
• Molecular Weight: 579.40 g/mol
• Exact Mass: 578.07
• IUPAC Name: N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)=C2
• InChI: InChI=1S/C28H23BrN2O7/c1-31-10-9-18-19(25(34-2)27-26(23(18)29)37-14-38-27)12-20(31)24(32)15-3-6-17(7-4-15)30-28(33)16-5-8-21-22(11-16)36-13-35-21/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,33)
• InChIKey: NCSIQSTXXTZBSM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.40
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 125428493) is N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)=C2.

What is the InChIKey of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is NCSIQSTXXTZBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O7/c1-31-10-9-18-19(25(34-2)27-26(23(18)29)37-14-38-27)12-20(31)24(32)15-3-6-17(7-4-15)30-28(33)16-5-8-21-22(11-16)36-13-35-21/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,33).

What are the key properties of N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?

N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 579.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 125428493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).