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

C33H27N5O3S — CID 130248436

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

6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248436) has the molecular formula C33H27N5O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248436
• Molecular Formula: C33H27N5O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.18
• IUPAC Name: 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(Nc1ccccn1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2
• InChI: InChI=1S/C33H27N5O3S/c39-32(36-29-13-5-6-16-34-29)28-20-22-15-17-38(26-11-3-2-9-24(26)31(22)42-28)33(40)25-10-7-14-30(35-25)37-18-19-41-27-12-4-1-8-23(27)21-37/h1-14,16,20H,15,17-19,21H2,(H,34,36,39)
• InChIKey: YTLDWKBKSLPJBY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248436) is 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1ccccn1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2.

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

The InChIKey is YTLDWKBKSLPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3S/c39-32(36-29-13-5-6-16-34-29)28-20-22-15-17-38(26-11-3-2-9-24(26)31(22)42-28)33(40)25-10-7-14-30(35-25)37-18-19-41-27-12-4-1-8-23(27)21-37/h1-14,16,20H,15,17-19,21H2,(H,34,36,39).

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

6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).