4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one

C20H18ClFN4O2 — CID 46684946

IUPAC4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H18ClFN4O2/c21-16-6-3-7-17(22)15(16)12-25-8-10-26(11-9-25)20(28)18-13-4-1-2-5-14(13)19(27)24-23-18/h1-7H,8-12H2,(H,24,27)
InChIKeyBBLBFUXVSFKDKE-UHFFFAOYSA-N
MW400.84 g/mol
LogP2.67
Rot. Bonds3

About 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 46684946) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID46684946
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H18ClFN4O2/c21-16-6-3-7-17(22)15(16)12-25-8-10-26(11-9-25)20(28)18-13-4-1-2-5-14(13)19(27)24-23-18/h1-7H,8-12H2,(H,24,27)
InChIKeyBBLBFUXVSFKDKE-UHFFFAOYSA-N
XLogP2.67
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279283
4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 55381465

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 46684946) is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is BBLBFUXVSFKDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-16-6-3-7-17(22)15(16)12-25-8-10-26(11-9-25)20(28)18-13-4-1-2-5-14(13)19(27)24-23-18/h1-7H,8-12H2,(H,24,27).
What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 400.84 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 46684946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).