2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H22FN5O — CID 126863052

IUPAC2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCCC2
InChIInChI=1S/C18H22FN5O/c19-15-10-20-12-21-18(15)23-7-5-13(6-8-23)11-24-17(25)9-14-3-1-2-4-16(14)22-24/h9-10,12-13H,1-8,11H2
InChIKeyTVJHDTROYNCISM-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.97
Rot. Bonds3

About 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126863052) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126863052
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCCC2
InChIInChI=1S/C18H22FN5O/c19-15-10-20-12-21-18(15)23-7-5-13(6-8-23)11-24-17(25)9-14-3-1-2-4-16(14)22-24/h9-10,12-13H,1-8,11H2
InChIKeyTVJHDTROYNCISM-UHFFFAOYSA-N
XLogP1.97
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126863052) is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCCC2.
What is the InChIKey of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is TVJHDTROYNCISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-10-20-12-21-18(15)23-7-5-13(6-8-23)11-24-17(25)9-14-3-1-2-4-16(14)22-24/h9-10,12-13H,1-8,11H2.
What are the key properties of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 343.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126863052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).