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

C31H28FN5O3S — CID 130247753

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

N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247753) has the molecular formula C31H28FN5O3S and a molecular weight of 569.66 g/mol. Its IUPAC name is N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130247753
• Molecular Formula: C31H28FN5O3S
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.19
• IUPAC Name: N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(F)c(-c3ccnc(N4CCOCC4)c3)n1)CC2
• InChI: InChI=1S/C31H28FN5O3S/c32-23-7-8-24(35-28(23)19-9-11-33-27(18-19)36-13-15-40-16-14-36)31(39)37-12-10-20-17-26(30(38)34-21-5-6-21)41-29(20)22-3-1-2-4-25(22)37/h1-4,7-9,11,17-18,21H,5-6,10,12-16H2,(H,34,38)
• InChIKey: AYXPIONMAOLHNP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247753) is N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(F)c(-c3ccnc(N4CCOCC4)c3)n1)CC2.

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

The InChIKey is AYXPIONMAOLHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3S/c32-23-7-8-24(35-28(23)19-9-11-33-27(18-19)36-13-15-40-16-14-36)31(39)37-12-10-20-17-26(30(38)34-21-5-6-21)41-29(20)22-3-1-2-4-25(22)37/h1-4,7-9,11,17-18,21H,5-6,10,12-16H2,(H,34,38).

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

N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[5-fluoro-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).