8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine

C27H28F2N6O2 — CID 168962815

IUPAC8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine
SMILESCN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccccc1/C=N\OC(F)F
InChIInChI=1S/C18H19N5O.C9H9F2NO/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;1-7-4-2-3-5-8(7)6-12-13-9(10)11/h8-9,13H,3-7H2,1-2H3;2-6,9H,1H3/b;12-6-
InChIKeyQJKUIEHLVNRTHR-CNVRTYJXSA-N
MW506.56 g/mol
LogP5.01
Rot. Bonds5

About 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine

8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine (PubChem CID 168962815) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine.

Molecular Properties

Compound Name8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine
PubChem CID168962815
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine
SMILESCN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccccc1/C=N\OC(F)F
InChIInChI=1S/C18H19N5O.C9H9F2NO/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;1-7-4-2-3-5-8(7)6-12-13-9(10)11/h8-9,13H,3-7H2,1-2H3;2-6,9H,1H3/b;12-6-
InChIKeyQJKUIEHLVNRTHR-CNVRTYJXSA-N
XLogP5.01
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine?
The IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine (CID 168962815) is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine.
What is the SMILES notation for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine?
The canonical SMILES for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine is CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccccc1/C=N\OC(F)F.
What is the InChIKey of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine?
The InChIKey is QJKUIEHLVNRTHR-CNVRTYJXSA-N. The full InChI is InChI=1S/C18H19N5O.C9H9F2NO/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;1-7-4-2-3-5-8(7)6-12-13-9(10)11/h8-9,13H,3-7H2,1-2H3;2-6,9H,1H3/b;12-6-.
What are the key properties of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine?
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine has a molecular weight of 506.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-N-(difluoromethoxy)-1-(2-methylphenyl)methanimine is sourced from PubChem (CID 168962815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).