N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C66H47FN8O4S2 — CID 130248989

About N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248989) has the molecular formula C66H47FN8O4S2 and a molecular weight of 1099.29 g/mol. Its IUPAC name is N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248989
• Molecular Formula: C66H47FN8O4S2
• Molecular Weight: 1099.29 g/mol
• Exact Mass: 1098.31
• IUPAC Name: N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cc(-c2cc(-c3ccncc3)cc3nc(C(=O)N4CCc5cc(C(=O)NC6CC6)sc5-c5ccccc54)ccc23)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc4ncccc4c3)n1)CC2
• InChI: InChI=1S/C66H47FN8O4S2/c1-37-30-44(49-32-43(38-21-26-68-27-22-38)34-55-46(49)18-20-54(72-55)66(79)75-29-24-41-35-58(63(76)70-45-16-17-45)80-61(41)48-10-3-5-14-57(48)75)33-50(67)60(37)73-64(77)59-36-42-23-28-74(56-13-4-2-9-47(56)62(42)81-59)65(78)53-12-6-11-52(71-53)40-15-19-51-39(31-40)8-7-25-69-51/h2-15,18-22,25-27,30-36,45H,16-17,23-24,28-29H2,1H3,(H,70,76)(H,73,77)
• InChIKey: UOYFXYPANRQLNZ-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.29
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248989) is N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2cc(-c3ccncc3)cc3nc(C(=O)N4CCc5cc(C(=O)NC6CC6)sc5-c5ccccc54)ccc23)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc4ncccc4c3)n1)CC2.

What is the InChIKey of N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is UOYFXYPANRQLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47FN8O4S2/c1-37-30-44(49-32-43(38-21-26-68-27-22-38)34-55-46(49)18-20-54(72-55)66(79)75-29-24-41-35-58(63(76)70-45-16-17-45)80-61(41)48-10-3-5-14-57(48)75)33-50(67)60(37)73-64(77)59-36-42-23-28-74(56-13-4-2-9-47(56)62(42)81-59)65(78)53-12-6-11-52(71-53)40-15-19-51-39(31-40)8-7-25-69-51/h2-15,18-22,25-27,30-36,45H,16-17,23-24,28-29H2,1H3,(H,70,76)(H,73,77).

What are the key properties of N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1099.29 g/mol, XLogP of 14.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).