N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C40H52F2N6O5 — CID 166550650

About N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 166550650) has the molecular formula C40H52F2N6O5 and a molecular weight of 734.89 g/mol. Its IUPAC name is N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 166550650
• Molecular Formula: C40H52F2N6O5
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.40
• IUPAC Name: N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2c1N([C@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4CC4CCOCC4)nc3N3CCCCC(NC(=O)C=C)C3)C1)C[C@](C)(O)C2
• InChI: InChI=1S/C40H52F2N6O5/c1-5-31-32(42)11-10-27-18-40(4,50)24-48(35(27)31)30-17-33-36(52-23-30)37(46-14-8-7-9-29(22-46)43-34(49)6-2)45-38(44-33)53-25-39(3)19-28(41)21-47(39)20-26-12-15-51-16-13-26/h1,6,10-11,26,28-30,50H,2,7-9,12-25H2,3-4H3,(H,43,49)/t28-,29?,30-,39+,40-/m1/s1
• InChIKey: OSKOLXQHXJQWQO-CLLSGDMCSA-N
• XLogP: 3.98
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 166550650) is N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2c1N([C@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4CC4CCOCC4)nc3N3CCCCC(NC(=O)C=C)C3)C1)C[C@](C)(O)C2.

What is the InChIKey of N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The InChIKey is OSKOLXQHXJQWQO-CLLSGDMCSA-N. The full InChI is InChI=1S/C40H52F2N6O5/c1-5-31-32(42)11-10-27-18-40(4,50)24-48(35(27)31)30-17-33-36(52-23-30)37(46-14-8-7-9-29(22-46)43-34(49)6-2)45-38(44-33)53-25-39(3)19-28(41)21-47(39)20-26-12-15-51-16-13-26/h1,6,10-11,26,28-30,50H,2,7-9,12-25H2,3-4H3,(H,43,49)/t28-,29?,30-,39+,40-/m1/s1.

What are the key properties of N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 734.89 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(7R)-7-[(3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydroquinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 166550650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).