8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H30ClFN4O3S — CID 130248647

About 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248647) has the molecular formula C32H30ClFN4O3S and a molecular weight of 605.14 g/mol. Its IUPAC name is 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248647
• Molecular Formula: C32H30ClFN4O3S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.17
• IUPAC Name: 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COC[C@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccc(Cl)cc32)n1
• InChI: InChI=1S/C32H30ClFN4O3S/c1-19-6-3-8-24(34)29(19)36-31(39)27-16-20-13-15-38(26-17-21(33)11-12-23(26)30(20)42-27)32(40)25-9-4-10-28(35-25)37-14-5-7-22(37)18-41-2/h3-4,6,8-12,16-17,22H,5,7,13-15,18H2,1-2H3,(H,36,39)/t22-/m1/s1
• InChIKey: SFFUIRQLKVVDDO-JOCHJYFZSA-N
• XLogP: 6.98
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248647) is 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COC[C@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccc(Cl)cc32)n1.

What is the InChIKey of 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is SFFUIRQLKVVDDO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30ClFN4O3S/c1-19-6-3-8-24(34)29(19)36-31(39)27-16-20-13-15-38(26-17-21(33)11-12-23(26)30(20)42-27)32(40)25-9-4-10-28(35-25)37-14-5-7-22(37)18-41-2/h3-4,6,8-12,16-17,22H,5,7,13-15,18H2,1-2H3,(H,36,39)/t22-/m1/s1.

What are the key properties of 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 605.14 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).