(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C19H18FN7O3 — CID 155520667

IUPAC(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(-c4ccc(F)cc4)nnc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H18FN7O3/c1-19(11-26-9-16(27(28)29)22-18(26)30-19)10-25-7-6-14-15(8-25)23-24-17(21-14)12-2-4-13(20)5-3-12/h2-5,9H,6-8,10-11H2,1H3/t19-/m0/s1
InChIKeyWCUJLWLZSPSDCY-IBGZPJMESA-N
MW411.40 g/mol
LogP1.99
Rot. Bonds4

About (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 155520667) has the molecular formula C19H18FN7O3 and a molecular weight of 411.40 g/mol. Its IUPAC name is (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID155520667
Molecular FormulaC19H18FN7O3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(-c4ccc(F)cc4)nnc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H18FN7O3/c1-19(11-26-9-16(27(28)29)22-18(26)30-19)10-25-7-6-14-15(8-25)23-24-17(21-14)12-2-4-13(20)5-3-12/h2-5,9H,6-8,10-11H2,1H3/t19-/m0/s1
InChIKeyWCUJLWLZSPSDCY-IBGZPJMESA-N
XLogP1.99
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 155520667) is (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)nnc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is WCUJLWLZSPSDCY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FN7O3/c1-19(11-26-9-16(27(28)29)22-18(26)30-19)10-25-7-6-14-15(8-25)23-24-17(21-14)12-2-4-13(20)5-3-12/h2-5,9H,6-8,10-11H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 411.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 155520667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).