3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one

C20H28FNO2 — CID 170603264

IUPAC3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one
SMILESCCC(=O)C1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21
InChIInChI=1S/C20H28FNO2/c1-4-17(23)16-11-20(2,3)18-15(16)10-13(19(24)22-18)9-12-5-7-14(21)8-6-12/h10,12,14,16H,4-9,11H2,1-3H3,(H,22,24)
InChIKeyJXEZWFFAMRZYHA-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.19
Rot. Bonds4

About 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one

3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one (PubChem CID 170603264) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one
PubChem CID170603264
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one
SMILESCCC(=O)C1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21
InChIInChI=1S/C20H28FNO2/c1-4-17(23)16-11-20(2,3)18-15(16)10-13(19(24)22-18)9-12-5-7-14(21)8-6-12/h10,12,14,16H,4-9,11H2,1-3H3,(H,22,24)
InChIKeyJXEZWFFAMRZYHA-UHFFFAOYSA-N
XLogP4.19
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one?
The IUPAC name of 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one (CID 170603264) is 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one is CCC(=O)C1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21.
What is the InChIKey of 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one?
The InChIKey is JXEZWFFAMRZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-4-17(23)16-11-20(2,3)18-15(16)10-13(19(24)22-18)9-12-5-7-14(21)8-6-12/h10,12,14,16H,4-9,11H2,1-3H3,(H,22,24).
What are the key properties of 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one?
3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one has a molecular weight of 333.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorocyclohexyl)methyl]-7,7-dimethyl-5-propanoyl-5,6-dihydro-1H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 170603264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).