2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C21H16F3N3O5 — CID 141247217

IUPAC2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCc1cc(Cn2c(=O)ccc3cc(C(=O)C4C(=O)CCCC4=O)c(C(F)(F)F)nc32)no1
InChIInChI=1S/C21H16F3N3O5/c1-10-7-12(26-32-10)9-27-16(30)6-5-11-8-13(19(21(22,23)24)25-20(11)27)18(31)17-14(28)3-2-4-15(17)29/h5-8,17H,2-4,9H2,1H3
InChIKeyOEOMTTYTSTXBDO-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.88
Rot. Bonds4

About 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 141247217) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
PubChem CID141247217
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCc1cc(Cn2c(=O)ccc3cc(C(=O)C4C(=O)CCCC4=O)c(C(F)(F)F)nc32)no1
InChIInChI=1S/C21H16F3N3O5/c1-10-7-12(26-32-10)9-27-16(30)6-5-11-8-13(19(21(22,23)24)25-20(11)27)18(31)17-14(28)3-2-4-15(17)29/h5-8,17H,2-4,9H2,1H3
InChIKeyOEOMTTYTSTXBDO-UHFFFAOYSA-N
XLogP2.88
TPSA112.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione with MolForge

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Related Compounds

2-[2-methyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247193
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxoquinoline-4-carboxylic acid
CID 62039037
2-(1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)cyclohexane-1,3-dione
CID 123276386
3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 134489973
4-amino-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 54585905
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784393
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 118961301
2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79549497
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110646494
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78897275
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 162575160

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 141247217) is 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is Cc1cc(Cn2c(=O)ccc3cc(C(=O)C4C(=O)CCCC4=O)c(C(F)(F)F)nc32)no1.
What is the InChIKey of 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The InChIKey is OEOMTTYTSTXBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-10-7-12(26-32-10)9-27-16(30)6-5-11-8-13(19(21(22,23)24)25-20(11)27)18(31)17-14(28)3-2-4-15(17)29/h5-8,17H,2-4,9H2,1H3.
What are the key properties of 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 447.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-oxo-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 141247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).