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

C17H14F3N5O5 — CID 44627269

IUPAC(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(OC(F)(F)F)cc3)n1)C2
InChIInChI=1S/C17H14F3N5O5/c18-17(19,20)30-13-3-1-12(2-4-13)24-6-5-11(22-24)9-28-14-7-23-8-15(25(26)27)21-16(23)29-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyWOUNGOPDUKEZGZ-AWEZNQCLSA-N
MW425.32 g/mol
LogP2.85
Rot. Bonds6

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

(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44627269) has the molecular formula C17H14F3N5O5 and a molecular weight of 425.32 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44627269
Molecular FormulaC17H14F3N5O5
Molecular Weight425.32 g/mol
Exact Mass425.09
IUPAC Name(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(OC(F)(F)F)cc3)n1)C2
InChIInChI=1S/C17H14F3N5O5/c18-17(19,20)30-13-3-1-12(2-4-13)24-6-5-11(22-24)9-28-14-7-23-8-15(25(26)27)21-16(23)29-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyWOUNGOPDUKEZGZ-AWEZNQCLSA-N
XLogP2.85
TPSA106.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.85
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)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44627269) is (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(OC(F)(F)F)cc3)n1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is WOUNGOPDUKEZGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F3N5O5/c18-17(19,20)30-13-3-1-12(2-4-13)24-6-5-11(22-24)9-28-14-7-23-8-15(25(26)27)21-16(23)29-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 425.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44627269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).