(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C18H16FN5O4 — CID 122458600

IUPAC(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2Cc3nc(-c4ccc(F)cc4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H16FN5O4/c1-18(10-23-8-15(24(25)26)21-17(23)28-18)9-22-6-13-14(7-22)27-16(20-13)11-2-4-12(19)5-3-11/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1
InChIKeyPIJRESOELPAVLW-SFHVURJKSA-N
MW385.36 g/mol
LogP2.75
Rot. Bonds4

About (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 122458600) has the molecular formula C18H16FN5O4 and a molecular weight of 385.36 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID122458600
Molecular FormulaC18H16FN5O4
Molecular Weight385.36 g/mol
Exact Mass385.12
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2Cc3nc(-c4ccc(F)cc4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H16FN5O4/c1-18(10-23-8-15(24(25)26)21-17(23)28-18)9-22-6-13-14(7-22)27-16(20-13)11-2-4-12(19)5-3-11/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1
InChIKeyPIJRESOELPAVLW-SFHVURJKSA-N
XLogP2.75
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-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-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 122458600) is (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is PIJRESOELPAVLW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16FN5O4/c1-18(10-23-8-15(24(25)26)21-17(23)28-18)9-22-6-13-14(7-22)27-16(20-13)11-2-4-12(19)5-3-11/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 385.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 122458600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).