fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

C22H31FN2O4 — CID 67520201

IUPACfluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCF
InChIInChI=1S/C22H31FN2O4/c23-15-29-20(26)13-24-21(27)18-12-17-10-6-1-2-7-11-19(17)25(22(18)28)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,24,27)
InChIKeyUNPGVQASSAFKTM-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.29
Rot. Bonds6

About fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 67520201) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namefluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID67520201
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Namefluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCF
InChIInChI=1S/C22H31FN2O4/c23-15-29-20(26)13-24-21(27)18-12-17-10-6-1-2-7-11-19(17)25(22(18)28)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,24,27)
InChIKeyUNPGVQASSAFKTM-UHFFFAOYSA-N
XLogP3.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 67520201) is fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is O=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCF.
What is the InChIKey of fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is UNPGVQASSAFKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4/c23-15-29-20(26)13-24-21(27)18-12-17-10-6-1-2-7-11-19(17)25(22(18)28)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,24,27).
What are the key properties of fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 406.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 67520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).