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

C33H34F3N5O4 — CID 70874685

IUPAC2-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
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCN(Cc4ccc(CCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2
InChIInChI=1S/C33H34F3N5O4/c34-33(35,36)27-9-7-25(8-10-27)2-1-24-3-5-26(6-4-24)21-38-17-19-39(20-18-38)28-11-13-29(14-12-28)44-23-30-15-16-40-22-31(41(42)43)37-32(40)45-30/h3-14,22,30H,1-2,15-21,23H2
InChIKeyYPVSOGQMDDCHGP-UHFFFAOYSA-N
MW621.66 g/mol
LogP6.15
Rot. Bonds10

About 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

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 (PubChem CID 70874685) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70874685
Molecular FormulaC33H34F3N5O4
Molecular Weight621.66 g/mol
Exact Mass621.26
IUPAC Name2-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
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCN(Cc4ccc(CCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2
InChIInChI=1S/C33H34F3N5O4/c34-33(35,36)27-9-7-25(8-10-27)2-1-24-3-5-26(6-4-24)21-38-17-19-39(20-18-38)28-11-13-29(14-12-28)44-23-30-15-16-40-22-31(41(42)43)37-32(40)45-30/h3-14,22,30H,1-2,15-21,23H2
InChIKeyYPVSOGQMDDCHGP-UHFFFAOYSA-N
XLogP6.15
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCN(Cc4ccc(CCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is YPVSOGQMDDCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O4/c34-33(35,36)27-9-7-25(8-10-27)2-1-24-3-5-26(6-4-24)21-38-17-19-39(20-18-38)28-11-13-29(14-12-28)44-23-30-15-16-40-22-31(41(42)43)37-32(40)45-30/h3-14,22,30H,1-2,15-21,23H2.
What are the key properties of 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?
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 has a molecular weight of 621.66 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70874685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).