1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

C28H23FN6O3 — CID 122589345

IUPAC1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OCc2ccccc2)cc1F)c(=O)n3C
InChIInChI=1S/C28H23FN6O3/c1-33-15-18(12-32-33)20-10-21-23(11-25(20)37-3)30-14-24-26(21)35(28(36)34(24)2)27-22(29)9-19(13-31-27)38-16-17-7-5-4-6-8-17/h4-15H,16H2,1-3H3
InChIKeyQCSOTJVMESRRGB-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.40
Rot. Bonds6

About 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 122589345) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID122589345
Molecular FormulaC28H23FN6O3
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Name1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OCc2ccccc2)cc1F)c(=O)n3C
InChIInChI=1S/C28H23FN6O3/c1-33-15-18(12-32-33)20-10-21-23(11-25(20)37-3)30-14-24-26(21)35(28(36)34(24)2)27-22(29)9-19(13-31-27)38-16-17-7-5-4-6-8-17/h4-15H,16H2,1-3H3
InChIKeyQCSOTJVMESRRGB-UHFFFAOYSA-N
XLogP4.40
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (CID 122589345) is 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OCc2ccccc2)cc1F)c(=O)n3C.
What is the InChIKey of 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is QCSOTJVMESRRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-33-15-18(12-32-33)20-10-21-23(11-25(20)37-3)30-14-24-26(21)35(28(36)34(24)2)27-22(29)9-19(13-31-27)38-16-17-7-5-4-6-8-17/h4-15H,16H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 510.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-phenylmethoxy-2-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).