9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

C36H28FN3O3 — CID 58928724

IUPAC9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCc1noc(C)c1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
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/h3-19,34H,20-21H2,1-2H3
InChIKeyZDLUVSSLMWJTNZ-UHFFFAOYSA-N
MW569.64 g/mol
LogP7.97
Rot. Bonds7

About 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928724) 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]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928724
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]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCc1noc(C)c1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
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/h3-19,34H,20-21H2,1-2H3
InChIKeyZDLUVSSLMWJTNZ-UHFFFAOYSA-N
XLogP7.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928724) is 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is Cc1noc(C)c1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is ZDLUVSSLMWJTNZ-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/h3-19,34H,20-21H2,1-2H3.
What are the key properties of 9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 569.64 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).