9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

C36H28FN3O3 — CID 91475068

IUPAC9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCc1noc(C)c1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C36H28FN3O3/c1-22-30(23(2)43-39-22)31-28-14-9-19-38-33(28)35(42-34(25-10-5-3-6-11-25)26-12-7-4-8-13-26)32-29(31)21-40(36(32)41)20-24-15-17-27(37)18-16-24/h3-19,21,34,41H,20H2,1-2H3
InChIKeyDWSAZESKOANCBG-UHFFFAOYSA-N
MW569.64 g/mol
LogP8.52
Rot. Bonds7

About 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91475068) has the molecular formula C36H28FN3O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
PubChem CID91475068
Molecular FormulaC36H28FN3O3
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Name9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCc1noc(C)c1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C36H28FN3O3/c1-22-30(23(2)43-39-22)31-28-14-9-19-38-33(28)35(42-34(25-10-5-3-6-11-25)26-12-7-4-8-13-26)32-29(31)21-40(36(32)41)20-24-15-17-27(37)18-16-24/h3-19,21,34,41H,20H2,1-2H3
InChIKeyDWSAZESKOANCBG-UHFFFAOYSA-N
XLogP8.52
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-fluoro-1-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]indole-2-carboxylate
CID 145971433
Ethyl 1-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]indole-5-carboxylate
CID 145971813
5-(3,5-Dimethyl-isoxazol4-yl)-7-(4-fluoro-benzyl)-9-hydroxy-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 10386445
3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 57999962
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652689
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58712622
9-Benzhydryloxy-7-(4-fluoro-benzyl)-5-(2-methoxy-pyridin-3-yl)-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 58928663
9-Benzhydryloxy-5-(3,5-dimethyl-isoxazolyl)-7-(4-fluoro-benzyl)-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 58928724
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58928900
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58929050
[9-Benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dihydropyrrolo[3,4-g]quinolin-5-yl]-morpholin-4-ylmethanone
CID 60107644
9-benzhydryloxy-5-(3,5-dimethyl-2H-1,2-oxazol-3-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 69628488

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (CID 91475068) is 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is Cc1noc(C)c1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is DWSAZESKOANCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O3/c1-22-30(23(2)43-39-22)31-28-14-9-19-38-33(28)35(42-34(25-10-5-3-6-11-25)26-12-7-4-8-13-26)32-29(31)21-40(36(32)41)20-24-15-17-27(37)18-16-24/h3-19,21,34,41H,20H2,1-2H3.
What are the key properties of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 569.64 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91475068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).