9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C27H27F3N4O2 — CID 59375544

IUPAC9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)cc3)ccc12)C(F)(F)F
InChIInChI=1S/C27H27F3N4O2/c1-16(2)24(27(28,29)30)33-25-20-8-5-18(15-21(20)23-22(32-25)9-10-31-26(23)35)17-3-6-19(7-4-17)34-11-13-36-14-12-34/h3-10,15-16,24H,11-14H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1
InChIKeyGEVSMUIPYKBKTB-XMMPIXPASA-N
MW496.53 g/mol
LogP5.58
Rot. Bonds5

About 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375544) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375544
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)cc3)ccc12)C(F)(F)F
InChIInChI=1S/C27H27F3N4O2/c1-16(2)24(27(28,29)30)33-25-20-8-5-18(15-21(20)23-22(32-25)9-10-31-26(23)35)17-3-6-19(7-4-17)34-11-13-36-14-12-34/h3-10,15-16,24H,11-14H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1
InChIKeyGEVSMUIPYKBKTB-XMMPIXPASA-N
XLogP5.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one with MolForge

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Related Compounds

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-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878022
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
6-(ethylamino)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 25098080
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
6-(6-fluoro-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093889
2-(4-hydroxypiperidin-1-yl)-4-(4-morpholin-4-ylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494192
6-[[(Z)-2-(ethylideneamino)pent-2-enyl]amino]-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475402
6-chloro-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 86649544
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
2-tert-butyl-5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-3-carboxamide
CID 174612371

Frequently Asked Questions

What is the IUPAC name of 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375544) is 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)cc3)ccc12)C(F)(F)F.
What is the InChIKey of 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is GEVSMUIPYKBKTB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-16(2)24(27(28,29)30)33-25-20-8-5-18(15-21(20)23-22(32-25)9-10-31-26(23)35)17-3-6-19(7-4-17)34-11-13-36-14-12-34/h3-10,15-16,24H,11-14H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1.
What are the key properties of 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 496.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).