3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

C26H20FN5O2 — CID 42623477

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nc3ncccc3[nH]2)C1=O
InChIInChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12,33H,9,11,13H2,1H3,(H,28,30,31)
InChIKeyAXJGCQJWWAGECV-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.12
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623477) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623477
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nc3ncccc3[nH]2)C1=O
InChIInChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12,33H,9,11,13H2,1H3,(H,28,30,31)
InChIKeyAXJGCQJWWAGECV-UHFFFAOYSA-N
XLogP4.12
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (CID 42623477) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nc3ncccc3[nH]2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is AXJGCQJWWAGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12,33H,9,11,13H2,1H3,(H,28,30,31).
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 453.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).