3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one

C18H26N2O2 — CID 71930383

IUPAC3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
SMILESO=C(c1cc2c([nH]c1=O)CCCCC2)N1CCCCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-15(13-14-9-5-4-6-10-16(14)19-17)18(22)20-11-7-2-1-3-8-12-20/h13H,1-12H2,(H,19,21)
InChIKeyGIVHRHWMYHFWOQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.05
Rot. Bonds1

About 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one

3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one (PubChem CID 71930383) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
PubChem CID71930383
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
SMILESO=C(c1cc2c([nH]c1=O)CCCCC2)N1CCCCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-15(13-14-9-5-4-6-10-16(14)19-17)18(22)20-11-7-2-1-3-8-12-20/h13H,1-12H2,(H,19,21)
InChIKeyGIVHRHWMYHFWOQ-UHFFFAOYSA-N
XLogP3.05
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one?
The IUPAC name of 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one (CID 71930383) is 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one.
What is the SMILES notation for 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one?
The canonical SMILES for 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one is O=C(c1cc2c([nH]c1=O)CCCCC2)N1CCCCCCC1.
What is the InChIKey of 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one?
The InChIKey is GIVHRHWMYHFWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-17-15(13-14-9-5-4-6-10-16(14)19-17)18(22)20-11-7-2-1-3-8-12-20/h13H,1-12H2,(H,19,21).
What are the key properties of 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one?
3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one has a molecular weight of 302.42 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one is sourced from PubChem (CID 71930383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).