(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

C24H22ClFN6O — CID 122601993

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN6O/c1-3-4-19(33)31-7-9-32(10-8-31)24-15-11-17(25)21(22(26)23(15)27-13-28-24)20-14(2)5-6-18-16(20)12-29-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,29,30)/b4-3+
InChIKeyAPYZVSDHVFNOFO-ONEGZZNKSA-N
MW464.93 g/mol
LogP4.50
Rot. Bonds3

About (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 122601993) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID122601993
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN6O/c1-3-4-19(33)31-7-9-32(10-8-31)24-15-11-17(25)21(22(26)23(15)27-13-28-24)20-14(2)5-6-18-16(20)12-29-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,29,30)/b4-3+
InChIKeyAPYZVSDHVFNOFO-ONEGZZNKSA-N
XLogP4.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.50
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-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 122601993) is (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-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-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is APYZVSDHVFNOFO-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-3-4-19(33)31-7-9-32(10-8-31)24-15-11-17(25)21(22(26)23(15)27-13-28-24)20-14(2)5-6-18-16(20)12-29-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,29,30)/b4-3+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 464.93 g/mol, XLogP of 4.50, 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-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 122601993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).