9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one

C36H25F2N3O2 — CID 58928691

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(-c3cccnc3F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C36H25F2N3O2/c37-26-17-15-23(16-18-26)21-41-22-29-30(28-14-8-20-40-35(28)38)27-13-7-19-39-32(27)34(31(29)36(41)42)43-33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,33H,21-22H2
InChIKeyJXUZFCKBLOLVNA-UHFFFAOYSA-N
MW569.61 g/mol
LogP7.90
Rot. Bonds7

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928691) has the molecular formula C36H25F2N3O2 and a molecular weight of 569.61 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928691
Molecular FormulaC36H25F2N3O2
Molecular Weight569.61 g/mol
Exact Mass569.19
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(-c3cccnc3F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C36H25F2N3O2/c37-26-17-15-23(16-18-26)21-41-22-29-30(28-14-8-20-40-35(28)38)27-13-7-19-39-32(27)34(31(29)36(41)42)43-33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,33H,21-22H2
InChIKeyJXUZFCKBLOLVNA-UHFFFAOYSA-N
XLogP7.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928691) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one is O=C1c2c(c(-c3cccnc3F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is JXUZFCKBLOLVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F2N3O2/c37-26-17-15-23(16-18-26)21-41-22-29-30(28-14-8-20-40-35(28)38)27-13-7-19-39-32(27)34(31(29)36(41)42)43-33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,33H,21-22H2.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 569.61 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).