N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C35H40F3N7O3 — CID 166550562

About N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 166550562) has the molecular formula C35H40F3N7O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 166550562
• Molecular Formula: C35H40F3N7O3
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.31
• IUPAC Name: N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2c1N(c1ncc3c(N4CCCCC(NC(=O)C=C)C4)nc(OC[C@]4(C)C[C@@H](F)CN4C)nc3c1F)C[C@@](C)(O)C2
• InChI: InChI=1S/C35H40F3N7O3/c1-6-24-26(37)12-11-21-14-35(4,47)19-45(30(21)24)32-28(38)29-25(16-39-32)31(44-13-9-8-10-23(18-44)40-27(46)7-2)42-33(41-29)48-20-34(3)15-22(36)17-43(34)5/h1,7,11-12,16,22-23,47H,2,8-10,13-15,17-20H2,3-5H3,(H,40,46)/t22-,23?,34+,35+/m1/s1
• InChIKey: FMJQWRHMKWLTLB-PQURPXJYSA-N
• XLogP: 4.20
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 166550562) is N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2c1N(c1ncc3c(N4CCCCC(NC(=O)C=C)C4)nc(OC[C@]4(C)C[C@@H](F)CN4C)nc3c1F)C[C@@](C)(O)C2.

What is the InChIKey of N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The InChIKey is FMJQWRHMKWLTLB-PQURPXJYSA-N. The full InChI is InChI=1S/C35H40F3N7O3/c1-6-24-26(37)12-11-21-14-35(4,47)19-45(30(21)24)32-28(38)29-25(16-39-32)31(44-13-9-8-10-23(18-44)40-27(46)7-2)42-33(41-29)48-20-34(3)15-22(36)17-43(34)5/h1,7,11-12,16,22-23,47H,2,8-10,13-15,17-20H2,3-5H3,(H,40,46)/t22-,23?,34+,35+/m1/s1.

What are the key properties of N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 663.75 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 166550562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).