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

C34H36F3N5O5 — CID 66559124

IUPAC(7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCC(C)(c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C34H36F3N5O5/c1-33(2,25-7-11-28(12-8-25)45-22-24-3-5-26(6-4-24)34(35,36)37)41-19-17-39(18-20-41)27-9-13-29(14-10-27)46-23-30-15-16-40-21-31(42(43)44)38-32(40)47-30/h3-14,21,30H,15-20,22-23H2,1-2H3/t30-/m1/s1
InChIKeyUOCVPJPYMKKUCZ-SSEXGKCCSA-N
MW651.69 g/mol
LogP6.68
Rot. Bonds10

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

(7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 66559124) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is (7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]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-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID66559124
Molecular FormulaC34H36F3N5O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Name(7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCC(C)(c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C34H36F3N5O5/c1-33(2,25-7-11-28(12-8-25)45-22-24-3-5-26(6-4-24)34(35,36)37)41-19-17-39(18-20-41)27-9-13-29(14-10-27)46-23-30-15-16-40-21-31(42(43)44)38-32(40)47-30/h3-14,21,30H,15-20,22-23H2,1-2H3/t30-/m1/s1
InChIKeyUOCVPJPYMKKUCZ-SSEXGKCCSA-N
XLogP6.68
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 56.68
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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Frequently Asked Questions

What is the IUPAC name of (7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]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-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 66559124) is (7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]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-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]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-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is CC(C)(c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)N1CCN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CC1.
What is the InChIKey of (7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is UOCVPJPYMKKUCZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H36F3N5O5/c1-33(2,25-7-11-28(12-8-25)45-22-24-3-5-26(6-4-24)34(35,36)37)41-19-17-39(18-20-41)27-9-13-29(14-10-27)46-23-30-15-16-40-21-31(42(43)44)38-32(40)47-30/h3-14,21,30H,15-20,22-23H2,1-2H3/t30-/m1/s1.
What are the key properties of (7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(7R)-2-nitro-7-[[4-[4-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 651.69 g/mol, XLogP of 6.68, 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-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 66559124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).