6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium

C22H22FN6O2+ — CID 171631034

IUPAC6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
SMILESCCn1nc(C(=O)N2CCN(c3ncc(C#[N+]C)cc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22FN6O2/c1-3-29-21(30)17-7-5-4-6-16(17)19(26-29)22(31)28-10-8-27(9-11-28)20-18(23)12-15(13-24-2)14-25-20/h4-7,12,14H,3,8-11H2,1-2H3/q+1
InChIKeySCSWEWMWLYGWOC-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.22
Rot. Bonds3

About 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium

6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium (PubChem CID 171631034) has the molecular formula C22H22FN6O2+ and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium.

Molecular Properties

Compound Name6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
PubChem CID171631034
Molecular FormulaC22H22FN6O2+
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
SMILESCCn1nc(C(=O)N2CCN(c3ncc(C#[N+]C)cc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22FN6O2/c1-3-29-21(30)17-7-5-4-6-16(17)19(26-29)22(31)28-10-8-27(9-11-28)20-18(23)12-15(13-24-2)14-25-20/h4-7,12,14H,3,8-11H2,1-2H3/q+1
InChIKeySCSWEWMWLYGWOC-UHFFFAOYSA-N
XLogP2.22
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium with MolForge

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Related Compounds

2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 172510491
4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630933
ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422
1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433439
4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630530

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium?
The IUPAC name of 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium (CID 171631034) is 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium.
What is the SMILES notation for 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium?
The canonical SMILES for 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium is CCn1nc(C(=O)N2CCN(c3ncc(C#[N+]C)cc3F)CC2)c2ccccc2c1=O.
What is the InChIKey of 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium?
The InChIKey is SCSWEWMWLYGWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN6O2/c1-3-29-21(30)17-7-5-4-6-16(17)19(26-29)22(31)28-10-8-27(9-11-28)20-18(23)12-15(13-24-2)14-25-20/h4-7,12,14H,3,8-11H2,1-2H3/q+1.
What are the key properties of 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium?
6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium has a molecular weight of 421.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium is sourced from PubChem (CID 171631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).