3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile

C22H20FN5O2 — CID 59375533

IUPAC3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C2CCC1CC(Nc1nc3cc[nH]c(=O)c3c3cc(F)ccc13)C2
InChIInChI=1S/C22H20FN5O2/c23-12-1-4-16-17(9-12)20-18(6-8-25-22(20)30)27-21(16)26-13-10-14-2-3-15(11-13)28(14)19(29)5-7-24/h1,4,6,8-9,13-15H,2-3,5,10-11H2,(H,25,30)(H,26,27)
InChIKeyRLIMOFAMXIOHJV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.06
Rot. Bonds3

About 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile

3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile (PubChem CID 59375533) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
PubChem CID59375533
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C2CCC1CC(Nc1nc3cc[nH]c(=O)c3c3cc(F)ccc13)C2
InChIInChI=1S/C22H20FN5O2/c23-12-1-4-16-17(9-12)20-18(6-8-25-22(20)30)27-21(16)26-13-10-14-2-3-15(11-13)28(14)19(29)5-7-24/h1,4,6,8-9,13-15H,2-3,5,10-11H2,(H,25,30)(H,26,27)
InChIKeyRLIMOFAMXIOHJV-UHFFFAOYSA-N
XLogP3.06
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
CID 145475445
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(cyclopropylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475411
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097514
4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792171
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
1-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidine-4-carboxylic acid
CID 67376510
15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 68593082
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile (CID 59375533) is 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile is N#CCC(=O)N1C2CCC1CC(Nc1nc3cc[nH]c(=O)c3c3cc(F)ccc13)C2.
What is the InChIKey of 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?
The InChIKey is RLIMOFAMXIOHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-12-1-4-16-17(9-12)20-18(6-8-25-22(20)30)27-21(16)26-13-10-14-2-3-15(11-13)28(14)19(29)5-7-24/h1,4,6,8-9,13-15H,2-3,5,10-11H2,(H,25,30)(H,26,27).
What are the key properties of 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile?
3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile has a molecular weight of 405.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile is sourced from PubChem (CID 59375533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).