8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one

C31H32F2N6O3 — CID 175432417

About 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one

8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one (PubChem CID 175432417) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one
• PubChem CID: 175432417
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4[nH]c(=O)cc5cccc(F)c45)ccc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32F2N6O3/c1-4-25(41)38-13-14-39(18(2)16-38)30-22-11-10-21(28-26-19(15-24(40)34-28)7-5-9-23(26)32)27(33)29(22)35-31(36-30)42-17-20-8-6-12-37(20)3/h4-5,7,9-11,15,18,20H,1,6,8,12-14,16-17H2,2-3H3,(H,34,40)/t18-,20-/m0/s1
• InChIKey: RIRBHVWWKYGJGN-ICSRJNTNSA-N
• XLogP: 4.11
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one?

The IUPAC name of 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one (CID 175432417) is 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one.

What is the SMILES notation for 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one?

The canonical SMILES for 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4[nH]c(=O)cc5cccc(F)c45)ccc23)[C@@H](C)C1.

What is the InChIKey of 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one?

The InChIKey is RIRBHVWWKYGJGN-ICSRJNTNSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-4-25(41)38-13-14-39(18(2)16-38)30-22-11-10-21(28-26-19(15-24(40)34-28)7-5-9-23(26)32)27(33)29(22)35-31(36-30)42-17-20-8-6-12-37(20)3/h4-5,7,9-11,15,18,20H,1,6,8,12-14,16-17H2,2-3H3,(H,34,40)/t18-,20-/m0/s1.

What are the key properties of 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one?

8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 574.63 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 175432417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).