9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one

C20H18F2N4O — CID 145475388

IUPAC9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC/N=C/C(=C\N)c1ccc2c(C3CC(F)(F)C3)nc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C20H18F2N4O/c1-24-10-13(9-23)11-2-3-14-15(6-11)17-16(4-5-25-19(17)27)26-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8,23H2,1H3,(H,25,27)/b13-9+,24-10+
InChIKeyUJSQDJZXMGBPRZ-PSGJIKNWSA-N
MW368.39 g/mol
LogP3.59
Rot. Bonds3

About 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one

9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 145475388) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID145475388
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC/N=C/C(=C\N)c1ccc2c(C3CC(F)(F)C3)nc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C20H18F2N4O/c1-24-10-13(9-23)11-2-3-14-15(6-11)17-16(4-5-25-19(17)27)26-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8,23H2,1H3,(H,25,27)/b13-9+,24-10+
InChIKeyUJSQDJZXMGBPRZ-PSGJIKNWSA-N
XLogP3.59
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(cyclopropylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475411
9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375439
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
(Z)-2-[1-(4-methoxycyclohexyl)-3H-pyrrolo[2,3-c]isoquinolin-8-yl]-3-methyliminoprop-1-en-1-amine
CID 168926633
1-N-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 130463674
2-[4-[1-oxo-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-9-yl]morpholin-4-ium-4-yl]acetamide
CID 91572459
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
(Z)-3-methylimino-2-[4-(5-methyl-3-phenyl-1H-pyrazol-4-yl)quinazolin-7-yl]prop-1-en-1-amine
CID 169231452
3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 174090791
cis-(1S,2S)-N-(4-ethyl-5-oxo-6H-1,6-naphthyridin-2-yl)-2-fluorocyclopropane-1-carboxamide
CID 177348755
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 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 145475388) is 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one is C/N=C/C(=C\N)c1ccc2c(C3CC(F)(F)C3)nc3cc[nH]c(=O)c3c2c1.
What is the InChIKey of 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is UJSQDJZXMGBPRZ-PSGJIKNWSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-24-10-13(9-23)11-2-3-14-15(6-11)17-16(4-5-25-19(17)27)26-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8,23H2,1H3,(H,25,27)/b13-9+,24-10+.
What are the key properties of 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 368.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).