(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C17H19F3N2O3 — CID 135094326

IUPAC(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(F)c(F)cc3F)C[C@@H]12
InChIInChI=1S/C17H19F3N2O3/c1-21-5-2-3-17(16(24)25)4-6-22(9-14(17)21)15(23)10-7-12(19)13(20)8-11(10)18/h7-8,14H,2-6,9H2,1H3,(H,24,25)/t14-,17+/m1/s1
InChIKeyDVXPQEVWBVZMFM-PBHICJAKSA-N
MW356.34 g/mol
LogP2.12
Rot. Bonds2

About (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135094326) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135094326
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(F)c(F)cc3F)C[C@@H]12
InChIInChI=1S/C17H19F3N2O3/c1-21-5-2-3-17(16(24)25)4-6-22(9-14(17)21)15(23)10-7-12(19)13(20)8-11(10)18/h7-8,14H,2-6,9H2,1H3,(H,24,25)/t14-,17+/m1/s1
InChIKeyDVXPQEVWBVZMFM-PBHICJAKSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114307
(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112785
(4aS,8aS)-7-(2,6-dimethylquinoline-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114316
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
CID 138381441
(4aS,8aS)-7-(4-carbamoylbenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154918068
(4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135099113
(4aS,8aS)-1-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092488
(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117078
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154915629

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135094326) is (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(F)c(F)cc3F)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is DVXPQEVWBVZMFM-PBHICJAKSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-21-5-2-3-17(16(24)25)4-6-22(9-14(17)21)15(23)10-7-12(19)13(20)8-11(10)18/h7-8,14H,2-6,9H2,1H3,(H,24,25)/t14-,17+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135094326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).