5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile

C21H16F2N5O3+ — CID 87983654

IUPAC5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)cnc1C#N
InChIInChI=1S/C21H16F2N5O3/c1-11-2-15(7-25-16(11)6-24)27-20(30)18-9-26-8-17(28(18,10-26)21(27)31)19(29)12-3-13(22)5-14(23)4-12/h2-5,7,17-18H,8-10H2,1H3/q+1
InChIKeySWUVEVXZZLMHKI-UHFFFAOYSA-N
MW424.39 g/mol
LogP1.73
Rot. Bonds3

About 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile

5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 87983654) has the molecular formula C21H16F2N5O3+ and a molecular weight of 424.39 g/mol. Its IUPAC name is 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile
PubChem CID87983654
Molecular FormulaC21H16F2N5O3+
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)cnc1C#N
InChIInChI=1S/C21H16F2N5O3/c1-11-2-15(7-25-16(11)6-24)27-20(30)18-9-26-8-17(28(18,10-26)21(27)31)19(29)12-3-13(22)5-14(23)4-12/h2-5,7,17-18H,8-10H2,1H3/q+1
InChIKeySWUVEVXZZLMHKI-UHFFFAOYSA-N
XLogP1.73
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile with MolForge

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Related Compounds

4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982936
4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87983203
4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982932
5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 90721387
3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982967
2-chloro-4-[9-[2-(4-chlorophenoxy)acetyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylbenzonitrile
CID 87982770
methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58595705
(4-fluorophenyl) 4-(6-cyano-5-methyl-3-pyridinyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90798833
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051682
5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile
CID 142258523
5-[(1R,6S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051680
3-(8-cyanoquinolin-5-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982929

Frequently Asked Questions

What is the IUPAC name of 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile (CID 87983654) is 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)cnc1C#N.
What is the InChIKey of 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is SWUVEVXZZLMHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N5O3/c1-11-2-15(7-25-16(11)6-24)27-20(30)18-9-26-8-17(28(18,10-26)21(27)31)19(29)12-3-13(22)5-14(23)4-12/h2-5,7,17-18H,8-10H2,1H3/q+1.
What are the key properties of 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile?
5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 424.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 87983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).