(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C18H16F3N5O4 — CID 44820096

IUPAC(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCn1c(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O4/c1-24-13(6-22-16(24)11-2-4-12(5-3-11)18(19,20)21)9-29-14-7-25-8-15(26(27)28)23-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyFITOJIVBWKNTMA-AWEZNQCLSA-N
MW423.35 g/mol
LogP3.19
Rot. Bonds5

About (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44820096) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44820096
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCn1c(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O4/c1-24-13(6-22-16(24)11-2-4-12(5-3-11)18(19,20)21)9-29-14-7-25-8-15(26(27)28)23-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyFITOJIVBWKNTMA-AWEZNQCLSA-N
XLogP3.19
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44820096) is (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is Cn1c(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is FITOJIVBWKNTMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F3N5O4/c1-24-13(6-22-16(24)11-2-4-12(5-3-11)18(19,20)21)9-29-14-7-25-8-15(26(27)28)23-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 423.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44820096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).