1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H31ClFN5O4 — CID 122601939

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601939) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601939
• Molecular Formula: C31H31ClFN5O4
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H31ClFN5O4/c1-2-26(40)37-7-9-38(10-8-37)30-24-19-25(32)27(23-18-21(39)17-20-5-3-4-6-22(20)23)28(33)29(24)34-31(35-30)42-16-13-36-11-14-41-15-12-36/h2-6,17-19,39H,1,7-16H2
• InChIKey: XKZAFZLUKSANBO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601939) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XKZAFZLUKSANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-2-26(40)37-7-9-38(10-8-37)30-24-19-25(32)27(23-18-21(39)17-20-5-3-4-6-22(20)23)28(33)29(24)34-31(35-30)42-16-13-36-11-14-41-15-12-36/h2-6,17-19,39H,1,7-16H2.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 592.07 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).