(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

C33H34F3N5O5 — CID 66558885

IUPAC(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
SMILESC[C@@H]1CN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CCN1Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H34F3N5O5/c1-23-18-39(27-8-12-29(13-9-27)45-22-30-14-15-40-20-31(41(42)43)37-32(40)46-30)17-16-38(23)19-24-4-10-28(11-5-24)44-21-25-2-6-26(7-3-25)33(34,35)36/h2-13,20,23,30H,14-19,21-22H2,1H3/t23-,30-/m1/s1
InChIKeyKWPFAJJLPVFSAP-WVXBCFDCSA-N
MW637.66 g/mol
LogP6.33
Rot. Bonds10

About (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

(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 (PubChem CID 66558885) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66558885
Molecular FormulaC33H34F3N5O5
Molecular Weight637.66 g/mol
Exact Mass637.25
IUPAC Name(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
SMILESC[C@@H]1CN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CCN1Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H34F3N5O5/c1-23-18-39(27-8-12-29(13-9-27)45-22-30-14-15-40-20-31(41(42)43)37-32(40)46-30)17-16-38(23)19-24-4-10-28(11-5-24)44-21-25-2-6-26(7-3-25)33(34,35)36/h2-13,20,23,30H,14-19,21-22H2,1H3/t23-,30-/m1/s1
InChIKeyKWPFAJJLPVFSAP-WVXBCFDCSA-N
XLogP6.33
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 56.33
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CCN1Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is KWPFAJJLPVFSAP-WVXBCFDCSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-23-18-39(27-8-12-29(13-9-27)45-22-30-14-15-40-20-31(41(42)43)37-32(40)46-30)17-16-38(23)19-24-4-10-28(11-5-24)44-21-25-2-6-26(7-3-25)33(34,35)36/h2-13,20,23,30H,14-19,21-22H2,1H3/t23-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.66 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66558885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).