1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H22ClFN4O2 — CID 118010291

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H22ClFN4O2/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2/h3-9,14-15H,1,10-13H2,2H3
InChIKeyZAGMWVHHOJRPAO-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.09
Rot. Bonds4

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

1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010291) 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-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118010291
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H22ClFN4O2/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2/h3-9,14-15H,1,10-13H2,2H3
InChIKeyZAGMWVHHOJRPAO-UHFFFAOYSA-N
XLogP5.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
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-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010291) is 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZAGMWVHHOJRPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-3-21(33)31-10-12-32(13-11-31)26-18-14-19(27)23(24(28)25(18)29-15-30-26)22-17-7-5-4-6-16(17)8-9-20(22)34-2/h3-9,14-15H,1,10-13H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.94 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).