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

C18H16F3N5O5 — CID 44820269

IUPAC(6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C18H16F3N5O5/c1-24-12(6-15(23-24)11-2-4-13(5-3-11)31-18(19,20)21)9-29-14-7-25-8-16(26(27)28)22-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyXOSKCDSTRUTOKN-AWEZNQCLSA-N
MW439.35 g/mol
LogP3.07
Rot. Bonds6

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

(6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44820269) has the molecular formula C18H16F3N5O5 and a molecular weight of 439.35 g/mol. Its IUPAC name is (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44820269
Molecular FormulaC18H16F3N5O5
Molecular Weight439.35 g/mol
Exact Mass439.11
IUPAC Name(6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C18H16F3N5O5/c1-24-12(6-15(23-24)11-2-4-13(5-3-11)31-18(19,20)21)9-29-14-7-25-8-16(26(27)28)22-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyXOSKCDSTRUTOKN-AWEZNQCLSA-N
XLogP3.07
TPSA106.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44820269) is (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XOSKCDSTRUTOKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F3N5O5/c1-24-12(6-15(23-24)11-2-4-13(5-3-11)31-18(19,20)21)9-29-14-7-25-8-16(26(27)28)22-17(25)30-10-14/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 439.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44820269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).