8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

C24H24F3N5O5 — CID 166476209

IUPAC8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(cc1O[C@H]1CCOC1)/c(=N/[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1n2CCN1
InChIInChI=1S/C24H24F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)29-22-18-10-21(37-17-3-6-36-12-17)20(35-2)11-19(18)31-5-4-28-23(31)30-22/h7-11,13,17H,3-6,12H2,1-2H3,(H,28,29,30)/t13-,17+/m1/s1
InChIKeyXSOHAUOWBHWRRF-DYVFJYSZSA-N
MW519.48 g/mol
LogP4.23
Rot. Bonds6

About 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476209) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

Compound Name8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
PubChem CID166476209
Molecular FormulaC24H24F3N5O5
Molecular Weight519.48 g/mol
Exact Mass519.17
IUPAC Name8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(cc1O[C@H]1CCOC1)/c(=N/[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1n2CCN1
InChIInChI=1S/C24H24F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)29-22-18-10-21(37-17-3-6-36-12-17)20(35-2)11-19(18)31-5-4-28-23(31)30-22/h7-11,13,17H,3-6,12H2,1-2H3,(H,28,29,30)/t13-,17+/m1/s1
InChIKeyXSOHAUOWBHWRRF-DYVFJYSZSA-N
XLogP4.23
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The IUPAC name of 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (CID 166476209) is 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.
What is the SMILES notation for 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The canonical SMILES for 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is COc1cc2c(cc1O[C@H]1CCOC1)/c(=N/[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1n2CCN1.
What is the InChIKey of 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The InChIKey is XSOHAUOWBHWRRF-DYVFJYSZSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)29-22-18-10-21(37-17-3-6-36-12-17)20(35-2)11-19(18)31-5-4-28-23(31)30-22/h7-11,13,17H,3-6,12H2,1-2H3,(H,28,29,30)/t13-,17+/m1/s1.
What are the key properties of 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine has a molecular weight of 519.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).