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

C33H34F3N5O6 — CID 70874578

IUPAC7-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
SMILESCC1(COc2ccc(N3CCN(Cc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C33H34F3N5O6/c1-32(14-15-40-21-30(41(42)43)37-31(40)47-32)23-45-28-12-6-26(7-13-28)39-18-16-38(17-19-39)20-24-2-8-27(9-3-24)44-22-25-4-10-29(11-5-25)46-33(34,35)36/h2-13,21H,14-20,22-23H2,1H3
InChIKeyYTADABQNYJADIC-UHFFFAOYSA-N
MW653.66 g/mol
LogP6.21
Rot. Bonds11

About 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

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 (PubChem CID 70874578) has the molecular formula C33H34F3N5O6 and a molecular weight of 653.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID70874578
Molecular FormulaC33H34F3N5O6
Molecular Weight653.66 g/mol
Exact Mass653.25
IUPAC Name7-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
SMILESCC1(COc2ccc(N3CCN(Cc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C33H34F3N5O6/c1-32(14-15-40-21-30(41(42)43)37-31(40)47-32)23-45-28-12-6-26(7-13-28)39-18-16-38(17-19-39)20-24-2-8-27(9-3-24)44-22-25-4-10-29(11-5-25)46-33(34,35)36/h2-13,21H,14-20,22-23H2,1H3
InChIKeyYTADABQNYJADIC-UHFFFAOYSA-N
XLogP6.21
TPSA104.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(COc2ccc(N3CCN(Cc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 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?
The InChIKey is YTADABQNYJADIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O6/c1-32(14-15-40-21-30(41(42)43)37-31(40)47-32)23-45-28-12-6-26(7-13-28)39-18-16-38(17-19-39)20-24-2-8-27(9-3-24)44-22-25-4-10-29(11-5-25)46-33(34,35)36/h2-13,21H,14-20,22-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 653.66 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).