N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C33H36F3N7O3 — CID 175815778

About N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 175815778) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 175815778
• Molecular Formula: C33H36F3N7O3
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.28
• IUPAC Name: N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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@@H]4C[C@@H](F)CN4C)nc3c1F)C[C@@H](O)C2
• InChI: InChI=1S/C33H36F3N7O3/c1-4-24-26(35)10-9-19-12-23(44)17-43(30(19)24)32-28(36)29-25(14-37-32)31(42-11-7-6-8-21(16-42)38-27(45)5-2)40-33(39-29)46-18-22-13-20(34)15-41(22)3/h1,5,9-10,14,20-23,44H,2,6-8,11-13,15-18H2,3H3,(H,38,45)/t20-,21?,22+,23+/m1/s1
• InChIKey: FSLQTQYMKYLIQK-MLXVXYHNSA-N
• XLogP: 3.42
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	3.42
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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 175815778) is N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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@@H]4C[C@@H](F)CN4C)nc3c1F)C[C@@H](O)C2.

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

The InChIKey is FSLQTQYMKYLIQK-MLXVXYHNSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-4-24-26(35)10-9-19-12-23(44)17-43(30(19)24)32-28(36)29-25(14-37-32)31(42-11-7-6-8-21(16-42)38-27(45)5-2)40-33(39-29)46-18-22-13-20(34)15-41(22)3/h1,5,9-10,14,20-23,44H,2,6-8,11-13,15-18H2,3H3,(H,38,45)/t20-,21?,22+,23+/m1/s1.

What are the key properties of N-[1-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 635.69 g/mol, XLogP of 3.42, 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-3,4-dihydro-2H-quinolin-1-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 175815778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).