3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

C22H19FN6O2 — CID 42623309

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnnn2C)C1=O
InChIInChI=1S/C22H19FN6O2/c1-28-11-17-15(9-18-25-26-27-29(18)2)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(30)19(17)22(28)31/h3-6,8,10,30H,7,9,11H2,1-2H3
InChIKeyJNYLBEYUYZRVSE-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.37
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one

3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623309) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623309
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnnn2C)C1=O
InChIInChI=1S/C22H19FN6O2/c1-28-11-17-15(9-18-25-26-27-29(18)2)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(30)19(17)22(28)31/h3-6,8,10,30H,7,9,11H2,1-2H3
InChIKeyJNYLBEYUYZRVSE-UHFFFAOYSA-N
XLogP2.37
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 42623309) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnnn2C)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is JNYLBEYUYZRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-28-11-17-15(9-18-25-26-27-29(18)2)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(30)19(17)22(28)31/h3-6,8,10,30H,7,9,11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 418.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).