1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one

C17H13ClN6O — CID 123926288

IUPAC1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C([N+]#[C-])C3)ncnc2cc1Cl
InChIInChI=1S/C17H13ClN6O/c1-4-16(25)24-6-5-23(9-15(24)20-3)17-11-7-14(19-2)12(18)8-13(11)21-10-22-17/h4,7-8,10,15H,1,5-6,9H2
InChIKeyYMWMFGPLKDDCIY-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.91
Rot. Bonds2

About 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one

1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one (PubChem CID 123926288) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
PubChem CID123926288
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C([N+]#[C-])C3)ncnc2cc1Cl
InChIInChI=1S/C17H13ClN6O/c1-4-16(25)24-6-5-23(9-15(24)20-3)17-11-7-14(19-2)12(18)8-13(11)21-10-22-17/h4,7-8,10,15H,1,5-6,9H2
InChIKeyYMWMFGPLKDDCIY-UHFFFAOYSA-N
XLogP2.91
TPSA58.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.91
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'}

Analyze 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-chloro-7-(2-chlorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123258293
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123349515
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
CID 118010641
N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
CID 146551270
1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 159426323
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-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
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-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145049000
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137082371

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one (CID 123926288) is 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C([N+]#[C-])C3)ncnc2cc1Cl.
What is the InChIKey of 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YMWMFGPLKDDCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c1-4-16(25)24-6-5-23(9-15(24)20-3)17-11-7-14(19-2)12(18)8-13(11)21-10-22-17/h4,7-8,10,15H,1,5-6,9H2.
What are the key properties of 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one?
1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one has a molecular weight of 352.79 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123926288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).