6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C66H49F2N7O4S2 — CID 130248448

About 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248448) has the molecular formula C66H49F2N7O4S2 and a molecular weight of 1106.29 g/mol. Its IUPAC name is 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248448
• Molecular Formula: C66H49F2N7O4S2
• Molecular Weight: 1106.29 g/mol
• Exact Mass: 1105.33
• IUPAC Name: 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3cc(Cc4cc(C)c(NC(=O)c5cc6c(s5)-c5ccccc5N(C(=O)c5ccc(-c7c[nH]c8ccccc78)cc5)CC6)c(F)c4)[nH]n3)cc1)CC2
• InChI: InChI=1S/C66H49F2N7O4S2/c1-37-10-9-14-51(67)59(37)70-63(76)57-33-44-27-29-75(56-17-8-5-13-49(56)61(44)80-57)66(79)43-24-20-41(21-25-43)54-35-46(72-73-54)31-39-30-38(2)60(52(68)32-39)71-64(77)58-34-45-26-28-74(55-16-7-4-12-48(55)62(45)81-58)65(78)42-22-18-40(19-23-42)50-36-69-53-15-6-3-11-47(50)53/h3-25,30,32-36,69H,26-29,31H2,1-2H3,(H,70,76)(H,71,77)(H,72,73)
• InChIKey: VWIRCYXSQQQVJX-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.29
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248448) is 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3cc(Cc4cc(C)c(NC(=O)c5cc6c(s5)-c5ccccc5N(C(=O)c5ccc(-c7c[nH]c8ccccc78)cc5)CC6)c(F)c4)[nH]n3)cc1)CC2.

What is the InChIKey of 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is VWIRCYXSQQQVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49F2N7O4S2/c1-37-10-9-14-51(67)59(37)70-63(76)57-33-44-27-29-75(56-17-8-5-13-49(56)61(44)80-57)66(79)43-24-20-41(21-25-43)54-35-46(72-73-54)31-39-30-38(2)60(52(68)32-39)71-64(77)58-34-45-26-28-74(55-16-7-4-12-48(55)62(45)81-58)65(78)42-22-18-40(19-23-42)50-36-69-53-15-6-3-11-47(50)53/h3-25,30,32-36,69H,26-29,31H2,1-2H3,(H,70,76)(H,71,77)(H,72,73).

What are the key properties of 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1106.29 g/mol, XLogP of 15.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).