4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

C21H24FN5O — CID 145475404

IUPAC4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILES[H]/N=C/C(=C\N)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C21H24FN5O/c1-11(21(2,3)4)26-19-14-6-5-13(22)7-15(14)17-18(27-19)16(10-25-20(17)28)12(8-23)9-24/h5-11,23H,24H2,1-4H3,(H,25,28)(H,26,27)/b12-9+,23-8+
InChIKeyGONINHTWGITNEV-YBRLYULZSA-N
MW381.46 g/mol
LogP4.01
Rot. Bonds4

About 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 145475404) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID145475404
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILES[H]/N=C/C(=C\N)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C21H24FN5O/c1-11(21(2,3)4)26-19-14-6-5-13(22)7-15(14)17-18(27-19)16(10-25-20(17)28)12(8-23)9-24/h5-11,23H,24H2,1-4H3,(H,25,28)(H,26,27)/b12-9+,23-8+
InChIKeyGONINHTWGITNEV-YBRLYULZSA-N
XLogP4.01
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one with MolForge

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Related Compounds

4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
CID 59375669
6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878068
6-(3,3-dimethylbutan-2-ylamino)-4,9-bis(3-hydroxyprop-1-ynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375506
N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
CID 59375443
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878034
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364
9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375413
6-(1-cyclopropylethylamino)-9-fluoro-4-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375441

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (CID 145475404) is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is [H]/N=C/C(=C\N)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(F)cc12.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is GONINHTWGITNEV-YBRLYULZSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-11(21(2,3)4)26-19-14-6-5-13(22)7-15(14)17-18(27-19)16(10-25-20(17)28)12(8-23)9-24/h5-11,23H,24H2,1-4H3,(H,25,28)(H,26,27)/b12-9+,23-8+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 381.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).