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

C32H32F3N5O5 — CID 70874795

IUPAC(7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(Cc4cccc(OCc5ccc(C(F)(F)F)cc5)c4)CC3)cc1)CC2
InChIInChI=1S/C32H32F3N5O5/c33-32(34,35)25-6-4-23(5-7-25)21-43-28-3-1-2-24(18-28)19-37-14-16-38(17-15-37)26-8-10-27(11-9-26)44-22-29-12-13-39-20-30(40(41)42)36-31(39)45-29/h1-11,18,20,29H,12-17,19,21-22H2/t29-/m1/s1
InChIKeyXPEDTELSBUQKBU-GDLZYMKVSA-N
MW623.63 g/mol
LogP5.94
Rot. Bonds10

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

(7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 70874795) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 g/mol. Its IUPAC name is (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID70874795
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Name(7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(Cc4cccc(OCc5ccc(C(F)(F)F)cc5)c4)CC3)cc1)CC2
InChIInChI=1S/C32H32F3N5O5/c33-32(34,35)25-6-4-23(5-7-25)21-43-28-3-1-2-24(18-28)19-37-14-16-38(17-15-37)26-8-10-27(11-9-26)44-22-29-12-13-39-20-30(40(41)42)36-31(39)45-29/h1-11,18,20,29H,12-17,19,21-22H2/t29-/m1/s1
InChIKeyXPEDTELSBUQKBU-GDLZYMKVSA-N
XLogP5.94
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-7-[[4-[4-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874685
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77141508
(7R)-7-[[4-[(3R)-3-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 66558885
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 142725685
2-nitro-7-[[2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874823
(7R)-2-nitro-7-[[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 66558962
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 70873645
7-[[4-(4-fluorophenyl)phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913483
tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
CID 70874289
7-methyl-2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 70874578
(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 11466929

Frequently Asked Questions

What is the IUPAC name of (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 70874795) is (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(N3CCN(Cc4cccc(OCc5ccc(C(F)(F)F)cc5)c4)CC3)cc1)CC2.
What is the InChIKey of (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XPEDTELSBUQKBU-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c33-32(34,35)25-6-4-23(5-7-25)21-43-28-3-1-2-24(18-28)19-37-14-16-38(17-15-37)26-8-10-27(11-9-26)44-22-29-12-13-39-20-30(40(41)42)36-31(39)45-29/h1-11,18,20,29H,12-17,19,21-22H2/t29-/m1/s1.
What are the key properties of (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 623.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-nitro-7-[[4-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 70874795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).