2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H23F2N3O — CID 126924774

IUPAC2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1Cc1cc(F)ccc1F)CCCC2
InChIInChI=1S/C20H23F2N3O/c21-16-7-8-18(22)15(10-16)12-24-9-3-5-17(24)13-25-20(26)11-14-4-1-2-6-19(14)23-25/h7-8,10-11,17H,1-6,9,12-13H2
InChIKeyQGGUDSATSNGKGW-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.06
Rot. Bonds4

About 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126924774) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126924774
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1Cc1cc(F)ccc1F)CCCC2
InChIInChI=1S/C20H23F2N3O/c21-16-7-8-18(22)15(10-16)12-24-9-3-5-17(24)13-25-20(26)11-14-4-1-2-6-19(14)23-25/h7-8,10-11,17H,1-6,9,12-13H2
InChIKeyQGGUDSATSNGKGW-UHFFFAOYSA-N
XLogP3.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126924774) is 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCCN1Cc1cc(F)ccc1F)CCCC2.
What is the InChIKey of 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is QGGUDSATSNGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c21-16-7-8-18(22)15(10-16)12-24-9-3-5-17(24)13-25-20(26)11-14-4-1-2-6-19(14)23-25/h7-8,10-11,17H,1-6,9,12-13H2.
What are the key properties of 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 359.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126924774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).