N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C71H58F2N10O4S2 — CID 130249078

IUPACN-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2NC(C)(C)c2ccccn2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)Cc3ccc4ncccc4c3)n1)CC2
InChIInChI=1S/C71H58F2N10O4S2/c1-41-15-12-19-51(72)62(41)78-67(84)58-38-46-30-34-83(57-22-9-7-18-50(57)65(46)88-58)70(87)55-28-26-48(66(77-55)80-71(3,4)60-23-10-11-31-75-60)47-35-42(2)63(52(73)37-47)79-68(85)59-39-45-29-33-82(56-21-8-6-17-49(56)64(45)89-59)69(86)54-20-13-24-61(76-54)81(5)40-43-25-27-53-44(36-43)16-14-32-74-53/h6-28,31-32,35-39H,29-30,33-34,40H2,1-5H3,(H,77,80)(H,78,84)(H,79,85)
InChIKeyZPMCKRWWLRTLTN-UHFFFAOYSA-N
MW1217.44 g/mol
LogP15.33
Rot. Bonds13

About N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249078) has the molecular formula C71H58F2N10O4S2 and a molecular weight of 1217.44 g/mol. Its IUPAC name is N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130249078
Molecular FormulaC71H58F2N10O4S2
Molecular Weight1217.44 g/mol
Exact Mass1216.41
IUPAC NameN-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2NC(C)(C)c2ccccn2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)Cc3ccc4ncccc4c3)n1)CC2
InChIInChI=1S/C71H58F2N10O4S2/c1-41-15-12-19-51(72)62(41)78-67(84)58-38-46-30-34-83(57-22-9-7-18-50(57)65(46)88-58)70(87)55-28-26-48(66(77-55)80-71(3,4)60-23-10-11-31-75-60)47-35-42(2)63(52(73)37-47)79-68(85)59-39-45-29-33-82(56-21-8-6-17-49(56)64(45)89-59)69(86)54-20-13-24-61(76-54)81(5)40-43-25-27-53-44(36-43)16-14-32-74-53/h6-28,31-32,35-39H,29-30,33-34,40H2,1-5H3,(H,77,80)(H,78,84)(H,79,85)
InChIKeyZPMCKRWWLRTLTN-UHFFFAOYSA-N
XLogP15.33
TPSA165.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.44
LogP ≤ 515.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-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 N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249078) is N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2NC(C)(C)c2ccccn2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)Cc3ccc4ncccc4c3)n1)CC2.
What is the InChIKey of N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is ZPMCKRWWLRTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58F2N10O4S2/c1-41-15-12-19-51(72)62(41)78-67(84)58-38-46-30-34-83(57-22-9-7-18-50(57)65(46)88-58)70(87)55-28-26-48(66(77-55)80-71(3,4)60-23-10-11-31-75-60)47-35-42(2)63(52(73)37-47)79-68(85)59-39-45-29-33-82(56-21-8-6-17-49(56)64(45)89-59)69(86)54-20-13-24-61(76-54)81(5)40-43-25-27-53-44(36-43)16-14-32-74-53/h6-28,31-32,35-39H,29-30,33-34,40H2,1-5H3,(H,77,80)(H,78,84)(H,79,85).
What are the key properties of N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1217.44 g/mol, XLogP of 15.33, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-(2-pyridin-2-ylpropan-2-ylamino)-3-pyridinyl]-6-methylphenyl]-6-[6-[methyl(quinolin-6-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).