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

C23H27F3N5O3+ — CID 91572459

IUPAC2-[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
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc([N+]3(CC(N)=O)CCOCC3)ccc12)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3/c1-13(2)20(23(24,25)26)30-21-15-4-3-14(31(12-18(27)32)7-9-34-10-8-31)11-16(15)19-17(29-21)5-6-28-22(19)33/h3-6,11,13,20H,7-10,12H2,1-2H3,(H3-,27,28,29,30,32,33)/p+1/t20-/m1/s1
InChIKeyYHDYIYUJPAKTCA-HXUWFJFHSA-O
MW478.50 g/mol
LogP2.90
Rot. Bonds6

About 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

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 (PubChem CID 91572459) has the molecular formula C23H27F3N5O3+ and a molecular weight of 478.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91572459
Molecular FormulaC23H27F3N5O3+
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name2-[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
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc([N+]3(CC(N)=O)CCOCC3)ccc12)C(F)(F)F
InChIInChI=1S/C23H26F3N5O3/c1-13(2)20(23(24,25)26)30-21-15-4-3-14(31(12-18(27)32)7-9-34-10-8-31)11-16(15)19-17(29-21)5-6-28-22(19)33/h3-6,11,13,20H,7-10,12H2,1-2H3,(H3-,27,28,29,30,32,33)/p+1/t20-/m1/s1
InChIKeyYHDYIYUJPAKTCA-HXUWFJFHSA-O
XLogP2.90
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
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-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(cyclopropylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475411
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
6-(ethylamino)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 25098080
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc([N+]3(CC(N)=O)CCOCC3)ccc12)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YHDYIYUJPAKTCA-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H26F3N5O3/c1-13(2)20(23(24,25)26)30-21-15-4-3-14(31(12-18(27)32)7-9-34-10-8-31)11-16(15)19-17(29-21)5-6-28-22(19)33/h3-6,11,13,20H,7-10,12H2,1-2H3,(H3-,27,28,29,30,32,33)/p+1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91572459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).