N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H31N5O3S — CID 130248798

About N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248798) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248798
• Molecular Formula: C32H31N5O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cccnc3N3CCCOCC3)n1)CC2
• InChI: InChI=1S/C32H31N5O3S/c38-31(34-22-11-12-22)28-20-21-13-16-37(27-10-2-1-6-24(27)29(21)41-28)32(39)26-9-3-8-25(35-26)23-7-4-14-33-30(23)36-15-5-18-40-19-17-36/h1-4,6-10,14,20,22H,5,11-13,15-19H2,(H,34,38)
• InChIKey: ONKZVHZXWBZMPB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.66 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	565.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248798) is N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cccnc3N3CCCOCC3)n1)CC2.

What is the InChIKey of N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is ONKZVHZXWBZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S/c38-31(34-22-11-12-22)28-20-21-13-16-37(27-10-2-1-6-24(27)29(21)41-28)32(39)26-9-3-8-25(35-26)23-7-4-14-33-30(23)36-15-5-18-40-19-17-36/h1-4,6-10,14,20,22H,5,11-13,15-19H2,(H,34,38).

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

N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 5.19, 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-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).