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

C26H22ClFN4O2 — CID 121406142

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1C
InChIInChI=1S/C26H22ClFN4O2/c1-3-22(34)32-9-8-31(13-15(32)2)26-20-12-21(27)23(24(28)25(20)29-14-30-26)19-11-17(33)10-16-6-4-5-7-18(16)19/h3-7,10-12,14-15,33H,1,8-9,13H2,2H3
InChIKeyHKMUECNCWBGOAT-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.17
Rot. Bonds3

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

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 121406142) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID121406142
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1C
InChIInChI=1S/C26H22ClFN4O2/c1-3-22(34)32-9-8-31(13-15(32)2)26-20-12-21(27)23(24(28)25(20)29-14-30-26)19-11-17(33)10-16-6-4-5-7-18(16)19/h3-7,10-12,14-15,33H,1,8-9,13H2,2H3
InChIKeyHKMUECNCWBGOAT-UHFFFAOYSA-N
XLogP5.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 121406142) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1C.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HKMUECNCWBGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-3-22(34)32-9-8-31(13-15(32)2)26-20-12-21(27)23(24(28)25(20)29-14-30-26)19-11-17(33)10-16-6-4-5-7-18(16)19/h3-7,10-12,14-15,33H,1,8-9,13H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.94 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121406142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).