1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one

C23H19ClF2N4O2 — CID 145329368

About 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one (PubChem CID 145329368) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145329368
• Molecular Formula: C23H19ClF2N4O2
• Molecular Weight: 456.88 g/mol
• Exact Mass: 456.12
• IUPAC Name: 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C(=C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C23H19ClF2N4O2/c1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31/h4-8,11,13,31H,1-2,9-10H2,3H3/t13-/m0/s1
• InChIKey: DGHILIGTVBWJEX-ZDUSSCGKSA-N
• XLogP: 4.67
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.88
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one (CID 145329368) is 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C(=C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one?

The InChIKey is DGHILIGTVBWJEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31/h4-8,11,13,31H,1-2,9-10H2,3H3/t13-/m0/s1.

What are the key properties of 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one?

1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one has a molecular weight of 456.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145329368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).