6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C70H48F2N8O5S2 — CID 130249744

IUPAC6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3ncccc3c2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc4[nH]c(=O)ccc4c3)n1)CC2
InChIInChI=1S/C70H48F2N8O5S2/c1-38-10-7-14-50(71)62(38)77-67(82)59-36-45-28-31-80(58-18-6-4-13-49(58)66(45)86-59)70(85)56-25-22-47(64(76-56)43-20-23-52-40(34-43)11-9-29-73-52)46-32-39(2)63(51(72)35-46)78-68(83)60-37-44-27-30-79(57-17-5-3-12-48(57)65(44)87-60)69(84)55-16-8-15-53(74-55)41-19-24-54-42(33-41)21-26-61(81)75-54/h3-26,29,32-37H,27-28,30-31H2,1-2H3,(H,75,81)(H,77,82)(H,78,83)
InChIKeyOGGLVZVJHGNODX-UHFFFAOYSA-N
MW1183.33 g/mol
LogP15.13
Rot. Bonds9

About 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249744) has the molecular formula C70H48F2N8O5S2 and a molecular weight of 1183.33 g/mol. Its IUPAC name is 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130249744
Molecular FormulaC70H48F2N8O5S2
Molecular Weight1183.33 g/mol
Exact Mass1182.32
IUPAC Name6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3ncccc3c2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc4[nH]c(=O)ccc4c3)n1)CC2
InChIInChI=1S/C70H48F2N8O5S2/c1-38-10-7-14-50(71)62(38)77-67(82)59-36-45-28-31-80(58-18-6-4-13-49(58)66(45)86-59)70(85)56-25-22-47(64(76-56)43-20-23-52-40(34-43)11-9-29-73-52)46-32-39(2)63(51(72)35-46)78-68(83)60-37-44-27-30-79(57-17-5-3-12-48(57)65(44)87-60)69(84)55-16-8-15-53(74-55)41-19-24-54-42(33-41)21-26-61(81)75-54/h3-26,29,32-37H,27-28,30-31H2,1-2H3,(H,75,81)(H,77,82)(H,78,83)
InChIKeyOGGLVZVJHGNODX-UHFFFAOYSA-N
XLogP15.13
TPSA170.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.33
LogP ≤ 515.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249744) is 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3ncccc3c2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc4[nH]c(=O)ccc4c3)n1)CC2.
What is the InChIKey of 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is OGGLVZVJHGNODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48F2N8O5S2/c1-38-10-7-14-50(71)62(38)77-67(82)59-36-45-28-31-80(58-18-6-4-13-49(58)66(45)86-59)70(85)56-25-22-47(64(76-56)43-20-23-52-40(34-43)11-9-29-73-52)46-32-39(2)63(51(72)35-46)78-68(83)60-37-44-27-30-79(57-17-5-3-12-48(57)65(44)87-60)69(84)55-16-8-15-53(74-55)41-19-24-54-42(33-41)21-26-61(81)75-54/h3-26,29,32-37H,27-28,30-31H2,1-2H3,(H,75,81)(H,77,82)(H,78,83).
What are the key properties of 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1183.33 g/mol, XLogP of 15.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-fluoro-5-methyl-4-[[6-[6-(2-oxo-1H-quinolin-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-6-quinolin-6-ylpyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).