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

C26H22ClFN4O2 — CID 118019032

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H22ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h2-7,12-15,33H,8-11H2,1H3/b5-2+
InChIKeyVRMBATZPDMJHEG-GORDUTHDSA-N
MW476.94 g/mol
LogP5.17
Rot. Bonds3

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

(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 118019032) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID118019032
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H22ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h2-7,12-15,33H,8-11H2,1H3/b5-2+
InChIKeyVRMBATZPDMJHEG-GORDUTHDSA-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 (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 118019032) is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is VRMBATZPDMJHEG-GORDUTHDSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h2-7,12-15,33H,8-11H2,1H3/b5-2+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-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 (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118019032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).