2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide

C19H13ClFN3O2 — CID 121048991

IUPAC2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H13ClFN3O2/c1-2-9-24-19(26)14-6-4-3-5-13(14)17(23-24)11-22-18(25)15-8-7-12(21)10-16(15)20/h1,3-8,10H,9,11H2,(H,22,25)
InChIKeySWWDNFQUZIZXOF-UHFFFAOYSA-N
MW369.78 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide

2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide (PubChem CID 121048991) has the molecular formula C19H13ClFN3O2 and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
PubChem CID121048991
Molecular FormulaC19H13ClFN3O2
Molecular Weight369.78 g/mol
Exact Mass369.07
IUPAC Name2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
SMILESC#CCn1nc(CNC(=O)c2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H13ClFN3O2/c1-2-9-24-19(26)14-6-4-3-5-13(14)17(23-24)11-22-18(25)15-8-7-12(21)10-16(15)20/h1,3-8,10H,9,11H2,(H,22,25)
InChIKeySWWDNFQUZIZXOF-UHFFFAOYSA-N
XLogP2.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
CID 121048955
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
CID 121048921
4-fluoro-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489941
2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-fluorobenzamide
CID 90490188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide (CID 121048991) is 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide is C#CCn1nc(CNC(=O)c2ccc(F)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
The InChIKey is SWWDNFQUZIZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2/c1-2-9-24-19(26)14-6-4-3-5-13(14)17(23-24)11-22-18(25)15-8-7-12(21)10-16(15)20/h1,3-8,10H,9,11H2,(H,22,25).
What are the key properties of 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide?
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide has a molecular weight of 369.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 121048991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).