9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

C33H27FN2O2 — CID 58928710

IUPAC9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H27FN2O2/c1-2-26-27-14-9-19-35-30(27)32(38-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-28(26)21-36(33(29)37)20-22-15-17-25(34)18-16-22/h3-19,31H,2,20-21H2,1H3
InChIKeyRHSAERZKMZJFQH-UHFFFAOYSA-N
MW502.59 g/mol
LogP7.26
Rot. Bonds7

About 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928710) has the molecular formula C33H27FN2O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928710
Molecular FormulaC33H27FN2O2
Molecular Weight502.59 g/mol
Exact Mass502.21
IUPAC Name9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H27FN2O2/c1-2-26-27-14-9-19-35-30(27)32(38-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-28(26)21-36(33(29)37)20-22-15-17-25(34)18-16-22/h3-19,31H,2,20-21H2,1H3
InChIKeyRHSAERZKMZJFQH-UHFFFAOYSA-N
XLogP7.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928710) is 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is CCc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is RHSAERZKMZJFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O2/c1-2-26-27-14-9-19-35-30(27)32(38-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-28(26)21-36(33(29)37)20-22-15-17-25(34)18-16-22/h3-19,31H,2,20-21H2,1H3.
What are the key properties of 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 502.59 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).