9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

C37H25F3N2O2 — CID 91373682

IUPAC9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESOc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(-c3c(F)cccc3F)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C37H25F3N2O2/c38-26-18-16-23(17-19-26)21-42-22-28-31(33-29(39)14-7-15-30(33)40)27-13-8-20-41-34(27)36(32(28)37(42)43)44-35(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,22,35,43H,21H2
InChIKeyDIZWVMVWLUIZRE-UHFFFAOYSA-N
MW586.61 g/mol
LogP9.20
Rot. Bonds7

About 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91373682) has the molecular formula C37H25F3N2O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
PubChem CID91373682
Molecular FormulaC37H25F3N2O2
Molecular Weight586.61 g/mol
Exact Mass586.19
IUPAC Name9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESOc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(-c3c(F)cccc3F)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C37H25F3N2O2/c38-26-18-16-23(17-19-26)21-42-22-28-31(33-29(39)14-7-15-30(33)40)27-13-8-20-41-34(27)36(32(28)37(42)43)44-35(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,22,35,43H,21H2
InChIKeyDIZWVMVWLUIZRE-UHFFFAOYSA-N
XLogP9.20
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
US9714221, Example 152
CID 137194205
Quinolinium, 6-ethoxy-2-[2-(8-hydroxy-5-methyl-7-quinolyl)vinyl]-1-methyl-iodide
CID 135488971
7-(2-(6-Ethoxy-1-methyl-1lambda(5)-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 135429829
7-(2-(6-Ethoxy-1-methyl-15-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 494058
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135534477
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135485442
5-Fluoro-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083939
8-Benzyloxy-5,7-diphenylquinoline
CID 25164114
9-Benzhydryloxy-7-(4-fluoro-benzyl)-5-(2-fluoro-pyridin-3-yl)-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 58928691
9-benzhydryloxy-5-ethyl-7-[(4-fluorophenyl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58928710

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (CID 91373682) is 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is Oc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(-c3c(F)cccc3F)c2cn1Cc1ccc(F)cc1.
What is the InChIKey of 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is DIZWVMVWLUIZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F3N2O2/c38-26-18-16-23(17-19-26)21-42-22-28-31(33-29(39)14-7-15-30(33)40)27-13-8-20-41-34(27)36(32(28)37(42)43)44-35(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-20,22,35,43H,21H2.
What are the key properties of 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 586.61 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91373682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).