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

C17H14F3N5O4 — CID 44820270

IUPAC(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C17H14F3N5O4/c18-17(19,20)12-1-3-13(4-2-12)24-6-11(5-21-24)9-28-14-7-23-8-15(25(26)27)22-16(23)29-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyXGSULPZCFVRYAW-AWEZNQCLSA-N
MW409.32 g/mol
LogP2.97
Rot. Bonds5

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

(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44820270) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44820270
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C17H14F3N5O4/c18-17(19,20)12-1-3-13(4-2-12)24-6-11(5-21-24)9-28-14-7-23-8-15(25(26)27)22-16(23)29-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyXGSULPZCFVRYAW-AWEZNQCLSA-N
XLogP2.97
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.97
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)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44820270) is (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-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-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(C(F)(F)F)cc3)c1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XGSULPZCFVRYAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c18-17(19,20)12-1-3-13(4-2-12)24-6-11(5-21-24)9-28-14-7-23-8-15(25(26)27)22-16(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-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 409.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44820270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).