1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C23H19ClFN5O — CID 123349515

IUPAC1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]CC1CN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CCN1C(=O)C=C
InChIInChI=1S/C23H19ClFN5O/c1-3-22(31)30-9-8-29(13-15(30)12-26-2)23-18-10-19(24)17(11-21(18)27-14-28-23)16-6-4-5-7-20(16)25/h3-7,10-11,14-15H,1,8-9,12-13H2
InChIKeyPSDGHNXEFZHZJO-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.21
Rot. Bonds4

About 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 123349515) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID123349515
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]CC1CN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CCN1C(=O)C=C
InChIInChI=1S/C23H19ClFN5O/c1-3-22(31)30-9-8-29(13-15(30)12-26-2)23-18-10-19(24)17(11-21(18)27-14-28-23)16-6-4-5-7-20(16)25/h3-7,10-11,14-15H,1,8-9,12-13H2
InChIKeyPSDGHNXEFZHZJO-UHFFFAOYSA-N
XLogP4.21
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-chloro-7-(2-chlorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123258293
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
CID 118010641
1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
CID 123926288
N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
CID 146551270
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413863
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
CID 118018936
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 123349515) is 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CCN1C(=O)C=C.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PSDGHNXEFZHZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-3-22(31)30-9-8-29(13-15(30)12-26-2)23-18-10-19(24)17(11-21(18)27-14-28-23)16-6-4-5-7-20(16)25/h3-7,10-11,14-15H,1,8-9,12-13H2.
What are the key properties of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 435.89 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).