1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one

C21H16ClFN4O2 — CID 142482387

IUPAC1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cl)c3cc4c(cc23)oc2cccc(F)c24)CC1
InChIInChI=1S/C21H16ClFN4O2/c1-2-18(28)26-6-8-27(9-7-26)21-13-11-17-14(10-12(13)20(22)24-25-21)19-15(23)4-3-5-16(19)29-17/h2-5,10-11H,1,6-9H2
InChIKeyNMWWYQOIEWPRJW-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.16
Rot. Bonds2

About 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 142482387) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID142482387
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cl)c3cc4c(cc23)oc2cccc(F)c24)CC1
InChIInChI=1S/C21H16ClFN4O2/c1-2-18(28)26-6-8-27(9-7-26)21-13-11-17-14(10-12(13)20(22)24-25-21)19-15(23)4-3-5-16(19)29-17/h2-5,10-11H,1,6-9H2
InChIKeyNMWWYQOIEWPRJW-UHFFFAOYSA-N
XLogP4.16
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.16
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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Related Compounds

1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine
CID 158156310
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
CID 157266267
CID 157266267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 142482387) is 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(Cl)c3cc4c(cc23)oc2cccc(F)c24)CC1.
What is the InChIKey of 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NMWWYQOIEWPRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-2-18(28)26-6-8-27(9-7-26)21-13-11-17-14(10-12(13)20(22)24-25-21)19-15(23)4-3-5-16(19)29-17/h2-5,10-11H,1,6-9H2.
What are the key properties of 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 410.84 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142482387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).