1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C27H24ClFN4O2 — CID 122601917

About 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 122601917) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601917
• Molecular Formula: C27H24ClFN4O2
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H24ClFN4O2/c1-4-23(35)32-12-15(2)33(16(3)13-32)27-21-11-22(28)24(25(29)26(21)30-14-31-27)20-10-18(34)9-17-7-5-6-8-19(17)20/h4-11,14-16,34H,1,12-13H2,2-3H3/t15-,16+
• InChIKey: VIQXLNPWHBHTNL-IYBDPMFKSA-N
• XLogP: 5.56
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.56
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-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 122601917) is 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is VIQXLNPWHBHTNL-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-4-23(35)32-12-15(2)33(16(3)13-32)27-21-11-22(28)24(25(29)26(21)30-14-31-27)20-10-18(34)9-17-7-5-6-8-19(17)20/h4-11,14-16,34H,1,12-13H2,2-3H3/t15-,16+.

What are the key properties of 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 490.97 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).