8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

C22H21FN4O3 — CID 136597863

IUPAC8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ncc(C)c(-c2cc3[nH]c(=O)c4cnn([C@@H]5CCOC5)c4c3cc2F)c1C
InChIInChI=1S/C22H21FN4O3/c1-11-8-24-22(29-3)12(2)19(11)14-7-18-15(6-17(14)23)20-16(21(28)26-18)9-25-27(20)13-4-5-30-10-13/h6-9,13H,4-5,10H2,1-3H3,(H,26,28)/t13-/m1/s1
InChIKeySORUKOYGEBDKBE-CYBMUJFWSA-N
MW408.43 g/mol
LogP3.67
Rot. Bonds3

About 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136597863) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136597863
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ncc(C)c(-c2cc3[nH]c(=O)c4cnn([C@@H]5CCOC5)c4c3cc2F)c1C
InChIInChI=1S/C22H21FN4O3/c1-11-8-24-22(29-3)12(2)19(11)14-7-18-15(6-17(14)23)20-16(21(28)26-18)9-25-27(20)13-4-5-30-10-13/h6-9,13H,4-5,10H2,1-3H3,(H,26,28)/t13-/m1/s1
InChIKeySORUKOYGEBDKBE-CYBMUJFWSA-N
XLogP3.67
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136597863) is 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is COc1ncc(C)c(-c2cc3[nH]c(=O)c4cnn([C@@H]5CCOC5)c4c3cc2F)c1C.
What is the InChIKey of 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is SORUKOYGEBDKBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-11-8-24-22(29-3)12(2)19(11)14-7-18-15(6-17(14)23)20-16(21(28)26-18)9-25-27(20)13-4-5-30-10-13/h6-9,13H,4-5,10H2,1-3H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 408.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136597863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).