9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one

C26H21F2N3O3 — CID 67487453

IUPAC9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(CN2Cc3nc4c(-c5cc(F)c(OC)cc5F)cccc4c(N)c3C2=O)cc1
InChIInChI=1S/C26H21F2N3O3/c1-33-15-8-6-14(7-9-15)12-31-13-21-23(26(31)32)24(29)17-5-3-4-16(25(17)30-21)18-10-20(28)22(34-2)11-19(18)27/h3-11H,12-13H2,1-2H3,(H2,29,30)
InChIKeyFSSLVYKSMGXAFX-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.94
Rot. Bonds5

About 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 67487453) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID67487453
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(CN2Cc3nc4c(-c5cc(F)c(OC)cc5F)cccc4c(N)c3C2=O)cc1
InChIInChI=1S/C26H21F2N3O3/c1-33-15-8-6-14(7-9-15)12-31-13-21-23(26(31)32)24(29)17-5-3-4-16(25(17)30-21)18-10-20(28)22(34-2)11-19(18)27/h3-11H,12-13H2,1-2H3,(H2,29,30)
InChIKeyFSSLVYKSMGXAFX-UHFFFAOYSA-N
XLogP4.94
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one (CID 67487453) is 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(CN2Cc3nc4c(-c5cc(F)c(OC)cc5F)cccc4c(N)c3C2=O)cc1.
What is the InChIKey of 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is FSSLVYKSMGXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-33-15-8-6-14(7-9-15)12-31-13-21-23(26(31)32)24(29)17-5-3-4-16(25(17)30-21)18-10-20(28)22(34-2)11-19(18)27/h3-11H,12-13H2,1-2H3,(H2,29,30).
What are the key properties of 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 461.47 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-(2,5-difluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 67487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).