1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

C33H32F4N6O2 — CID 175637692

About 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 175637692) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
• PubChem CID: 175637692
• Molecular Formula: C33H32F4N6O2
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.25
• IUPAC Name: 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
• SMILES: C#Cc1c(F)ccc2cc(=O)[nH]c(-c3c(F)cc4c(N5CCN[C@H](CC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H32F4N6O2/c1-3-20-16-42(11-9-38-20)31-22-13-24(36)27(30-26-18(12-25(44)39-30)6-7-23(35)21(26)4-2)28(37)29(22)40-32(41-31)45-17-33-8-5-10-43(33)15-19(34)14-33/h2,6-7,12-13,19-20,38H,3,5,8-11,14-17H2,1H3,(H,39,44)/t19-,20-,33+/m1/s1
• InChIKey: VTLJQRVOHSOVTN-KJCMWYSMSA-N
• XLogP: 4.68
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 175637692) is 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3c(F)cc4c(N5CCN[C@H](CC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

The InChIKey is VTLJQRVOHSOVTN-KJCMWYSMSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c1-3-20-16-42(11-9-38-20)31-22-13-24(36)27(30-26-18(12-25(44)39-30)6-7-23(35)21(26)4-2)28(37)29(22)40-32(41-31)45-17-33-8-5-10-43(33)15-19(34)14-33/h2,6-7,12-13,19-20,38H,3,5,8-11,14-17H2,1H3,(H,39,44)/t19-,20-,33+/m1/s1.

What are the key properties of 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?

1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 620.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-ethylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 175637692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).