N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

C36H41F2N7O5 — CID 168987672

About N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (PubChem CID 168987672) has the molecular formula C36H41F2N7O5 and a molecular weight of 689.76 g/mol. Its IUPAC name is N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• PubChem CID: 168987672
• Molecular Formula: C36H41F2N7O5
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.31
• IUPAC Name: N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2c1N(c1ncc3c(N4CCOC[C@H](NC(=O)C=C)C4)nc(OCC4(CN5CCOCC5)CC4)nc3c1F)C[C@@](C)(O)C2
• InChI: InChI=1S/C36H41F2N7O5/c1-4-25-27(37)7-6-23-16-35(3,47)20-45(31(23)25)33-29(38)30-26(17-39-33)32(44-12-15-49-19-24(18-44)40-28(46)5-2)42-34(41-30)50-22-36(8-9-36)21-43-10-13-48-14-11-43/h1,5-7,17,24,47H,2,8-16,18-22H2,3H3,(H,40,46)/t24-,35+/m1/s1
• InChIKey: GUJKAYCJTRFDLU-COOREUGTSA-N
• XLogP: 2.73
• TPSA: 125.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The IUPAC name of N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (CID 168987672) is N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

What is the SMILES notation for N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The canonical SMILES for N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2c1N(c1ncc3c(N4CCOC[C@H](NC(=O)C=C)C4)nc(OCC4(CN5CCOCC5)CC4)nc3c1F)C[C@@](C)(O)C2.

What is the InChIKey of N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The InChIKey is GUJKAYCJTRFDLU-COOREUGTSA-N. The full InChI is InChI=1S/C36H41F2N7O5/c1-4-25-27(37)7-6-23-16-35(3,47)20-45(31(23)25)33-29(38)30-26(17-39-33)32(44-12-15-49-19-24(18-44)40-28(46)5-2)42-34(41-30)50-22-36(8-9-36)21-43-10-13-48-14-11-43/h1,5-7,17,24,47H,2,8-16,18-22H2,3H3,(H,40,46)/t24-,35+/m1/s1.

What are the key properties of N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide has a molecular weight of 689.76 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-4-[7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 168987672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).