3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile

C22H20FN5O2 — CID 171630663

IUPAC3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(F)cc23)CC1
InChIInChI=1S/C22H20FN5O2/c1-14-3-4-15(13-24)11-19(14)27-7-9-28(10-8-27)22(30)20-18-12-16(23)5-6-17(18)21(29)26(2)25-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyCMCCUODJNZURSX-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.22
Rot. Bonds2

About 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile

3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile (PubChem CID 171630663) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile
PubChem CID171630663
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(F)cc23)CC1
InChIInChI=1S/C22H20FN5O2/c1-14-3-4-15(13-24)11-19(14)27-7-9-28(10-8-27)22(30)20-18-12-16(23)5-6-17(18)21(29)26(2)25-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyCMCCUODJNZURSX-UHFFFAOYSA-N
XLogP2.22
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171631002
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86948321
4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171631032
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630545
4-[4-[3-(difluoromethoxy)-5-fluorophenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630598
2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630479
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630603
6-chloro-2-methyl-4-[4-(4-propyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one;ethane
CID 171630546

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile (CID 171630663) is 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1CCN(C(=O)c2nn(C)c(=O)c3ccc(F)cc23)CC1.
What is the InChIKey of 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile?
The InChIKey is CMCCUODJNZURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-14-3-4-15(13-24)11-19(14)27-7-9-28(10-8-27)22(30)20-18-12-16(23)5-6-17(18)21(29)26(2)25-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile?
3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile has a molecular weight of 405.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-fluoro-3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 171630663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).