N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H30N4O4S — CID 130248085

About N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248085) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248085
• Molecular Formula: C32H30N4O4S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COc1ccc2c(c1)OCCN(c1cccc(C(=O)N3CCc4cc(C(=O)NC5CC5)sc4-c4ccccc43)n1)C2
• InChI: InChI=1S/C32H30N4O4S/c1-39-23-12-9-21-19-35(15-16-40-27(21)18-23)29-8-4-6-25(34-29)32(38)36-14-13-20-17-28(31(37)33-22-10-11-22)41-30(20)24-5-2-3-7-26(24)36/h2-9,12,17-18,22H,10-11,13-16,19H2,1H3,(H,33,37)
• InChIKey: CURGHTOEBKWZCA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248085) is N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COc1ccc2c(c1)OCCN(c1cccc(C(=O)N3CCc4cc(C(=O)NC5CC5)sc4-c4ccccc43)n1)C2.

What is the InChIKey of N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is CURGHTOEBKWZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S/c1-39-23-12-9-21-19-35(15-16-40-27(21)18-23)29-8-4-6-25(34-29)32(38)36-14-13-20-17-28(31(37)33-22-10-11-22)41-30(20)24-5-2-3-7-26(24)36/h2-9,12,17-18,22H,10-11,13-16,19H2,1H3,(H,33,37).

What are the key properties of N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).