N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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

C35H39F2N7O4 — CID 168987607

About N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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 168987607) has the molecular formula C35H39F2N7O4 and a molecular weight of 659.74 g/mol. Its IUPAC name is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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: 168987607
• Molecular Formula: C35H39F2N7O4
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.30
• IUPAC Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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)CCC2
• InChI: InChI=1S/C35H39F2N7O4/c1-3-25-27(36)8-7-23-6-5-11-44(31(23)25)33-29(37)30-26(18-38-33)32(43-14-17-47-20-24(19-43)39-28(45)4-2)41-34(40-30)48-22-35(9-10-35)21-42-12-15-46-16-13-42/h1,4,7-8,18,24H,2,5-6,9-17,19-22H2,(H,39,45)/t24-/m1/s1
• InChIKey: MQRUDWXKAPINTI-XMMPIXPASA-N
• XLogP: 3.37
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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 168987607) is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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)CCC2.

What is the InChIKey of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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 MQRUDWXKAPINTI-XMMPIXPASA-N. The full InChI is InChI=1S/C35H39F2N7O4/c1-3-25-27(36)8-7-23-6-5-11-44(31(23)25)33-29(37)30-26(18-38-33)32(43-14-17-47-20-24(19-43)39-28(45)4-2)41-34(40-30)48-22-35(9-10-35)21-42-12-15-46-16-13-42/h1,4,7-8,18,24H,2,5-6,9-17,19-22H2,(H,39,45)/t24-/m1/s1.

What are the key properties of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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 659.74 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-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 168987607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).