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

C23H33FN2O4 — CID 59718855

IUPAC2-fluoroethyl 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)OCCF
InChIInChI=1S/C23H33FN2O4/c24-12-13-30-21(27)15-25-22(28)19-14-18-10-6-1-2-7-11-20(18)26(23(19)29)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,25,28)
InChIKeyNMCWOXWLQWCNPJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.33
Rot. Bonds7

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

2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 59718855) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID59718855
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Name2-fluoroethyl 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)OCCF
InChIInChI=1S/C23H33FN2O4/c24-12-13-30-21(27)15-25-22(28)19-14-18-10-6-1-2-7-11-20(18)26(23(19)29)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,25,28)
InChIKeyNMCWOXWLQWCNPJ-UHFFFAOYSA-N
XLogP3.33
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 59718855) is 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for 2-fluoroethyl 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)OCCF.
What is the InChIKey of 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is NMCWOXWLQWCNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O4/c24-12-13-30-21(27)15-25-22(28)19-14-18-10-6-1-2-7-11-20(18)26(23(19)29)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,25,28).
What are the key properties of 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 420.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 59718855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).