1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one

C31H31ClF2N6O3 — CID 175432413

About 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one

1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one (PubChem CID 175432413) has the molecular formula C31H31ClF2N6O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one
• PubChem CID: 175432413
• Molecular Formula: C31H31ClF2N6O3
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.21
• IUPAC Name: 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4[nH]c(=O)cc5cccc(F)c45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H31ClF2N6O3/c1-4-24(42)39-11-12-40(17(2)15-39)30-20-14-21(32)26(29-25-18(13-23(41)35-29)7-5-9-22(25)33)27(34)28(20)36-31(37-30)43-16-19-8-6-10-38(19)3/h4-5,7,9,13-14,17,19H,1,6,8,10-12,15-16H2,2-3H3,(H,35,41)/t17-,19-/m0/s1
• InChIKey: CAOWPLRXJHAJRO-HKUYNNGSSA-N
• XLogP: 4.77
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	4.77
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 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one (CID 175432413) is 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4[nH]c(=O)cc5cccc(F)c45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The InChIKey is CAOWPLRXJHAJRO-HKUYNNGSSA-N. The full InChI is InChI=1S/C31H31ClF2N6O3/c1-4-24(42)39-11-12-40(17(2)15-39)30-20-14-21(32)26(29-25-18(13-23(41)35-29)7-5-9-22(25)33)27(34)28(20)36-31(37-30)43-16-19-8-6-10-38(19)3/h4-5,7,9,13-14,17,19H,1,6,8,10-12,15-16H2,2-3H3,(H,35,41)/t17-,19-/m0/s1.

What are the key properties of 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one has a molecular weight of 609.08 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 175432413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).