(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C18H31N3O2 — CID 26742714

IUPAC(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
InChIInChI=1S/C18H31N3O2/c1-2-19-18(23)20-10-8-14-12-17(22)21(11-9-15(14)13-20)16-6-4-3-5-7-16/h14-16H,2-13H2,1H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyGEBJOYUPMSWXMM-GJZGRUSLSA-N
MW321.47 g/mol
LogP2.61
Rot. Bonds2

About (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 26742714) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID26742714
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
InChIInChI=1S/C18H31N3O2/c1-2-19-18(23)20-10-8-14-12-17(22)21(11-9-15(14)13-20)16-6-4-3-5-7-16/h14-16H,2-13H2,1H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyGEBJOYUPMSWXMM-GJZGRUSLSA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 26742714) is (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is CCNC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is GEBJOYUPMSWXMM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-2-19-18(23)20-10-8-14-12-17(22)21(11-9-15(14)13-20)16-6-4-3-5-7-16/h14-16H,2-13H2,1H3,(H,19,23)/t14-,15-/m0/s1.
What are the key properties of (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
(4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-cyclohexyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 26742714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).