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

C37H28FN3O3 — CID 58928663

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ncccc1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,34H,22-23H2,1H3
InChIKeyNHRRAAIPDNIGOK-UHFFFAOYSA-N
MW581.65 g/mol
LogP7.77
Rot. Bonds8

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

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928663) has the molecular formula C37H28FN3O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928663
Molecular FormulaC37H28FN3O3
Molecular Weight581.65 g/mol
Exact Mass581.21
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ncccc1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,34H,22-23H2,1H3
InChIKeyNHRRAAIPDNIGOK-UHFFFAOYSA-N
XLogP7.77
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928663) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one is COc1ncccc1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is NHRRAAIPDNIGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,34H,22-23H2,1H3.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 581.65 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).