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

C24H16F2N5O3+ — CID 87982936

IUPAC4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C24H16F2N5O3/c25-14-5-13(6-15(26)7-14)22(32)20-10-29-11-21-23(33)30(24(34)31(20,21)12-29)19-9-28-18(8-27)16-3-1-2-4-17(16)19/h1-7,9,20-21H,10-12H2/q+1
InChIKeyAQPKCFSRYNKDDW-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.57
Rot. Bonds3

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

4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (PubChem CID 87982936) has the molecular formula C24H16F2N5O3+ and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
PubChem CID87982936
Molecular FormulaC24H16F2N5O3+
Molecular Weight460.42 g/mol
Exact Mass460.12
IUPAC Name4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C24H16F2N5O3/c25-14-5-13(6-15(26)7-14)22(32)20-10-29-11-21-23(33)30(24(34)31(20,21)12-29)19-9-28-18(8-27)16-3-1-2-4-17(16)19/h1-7,9,20-21H,10-12H2/q+1
InChIKeyAQPKCFSRYNKDDW-UHFFFAOYSA-N
XLogP2.57
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.57
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 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile with MolForge

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Related Compounds

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
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
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
4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982928
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
3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
CID 87613408
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289
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
4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
CID 87779757
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
4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 69306588
4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 71058745

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 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) is 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(N2C(=O)C3CN4CC(C(=O)c5cc(F)cc(F)c5)[N+]3(C4)C2=O)c2ccccc12.
What is the InChIKey of 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The InChIKey is AQPKCFSRYNKDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N5O3/c25-14-5-13(6-15(26)7-14)22(32)20-10-29-11-21-23(33)30(24(34)31(20,21)12-29)19-9-28-18(8-27)16-3-1-2-4-17(16)19/h1-7,9,20-21H,10-12H2/q+1.
What are the key properties of 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile has a molecular weight of 460.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 87982936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).