(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide

C18H31N3O3 — CID 110201027

IUPAC(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide
SMILESO=C1NCCOCCN(C(=O)NC2CCCCC2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C18H31N3O3/c22-17-15-8-4-5-9-16(15)21(11-13-24-12-10-19-17)18(23)20-14-6-2-1-3-7-14/h14-16H,1-13H2,(H,19,22)(H,20,23)/t15-,16+/m0/s1
InChIKeyLAGJHYNBOGIKBI-JKSUJKDBSA-N
MW337.46 g/mol
LogP2.04
Rot. Bonds1

About (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide

(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide (PubChem CID 110201027) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide.

Molecular Properties

Compound Name(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide
PubChem CID110201027
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide
SMILESO=C1NCCOCCN(C(=O)NC2CCCCC2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C18H31N3O3/c22-17-15-8-4-5-9-16(15)21(11-13-24-12-10-19-17)18(23)20-14-6-2-1-3-7-14/h14-16H,1-13H2,(H,19,22)(H,20,23)/t15-,16+/m0/s1
InChIKeyLAGJHYNBOGIKBI-JKSUJKDBSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide?
The IUPAC name of (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide (CID 110201027) is (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide.
What is the SMILES notation for (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide?
The canonical SMILES for (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide is O=C1NCCOCCN(C(=O)NC2CCCCC2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide?
The InChIKey is LAGJHYNBOGIKBI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31N3O3/c22-17-15-8-4-5-9-16(15)21(11-13-24-12-10-19-17)18(23)20-14-6-2-1-3-7-14/h14-16H,1-13H2,(H,19,22)(H,20,23)/t15-,16+/m0/s1.
What are the key properties of (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide?
(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide is sourced from PubChem (CID 110201027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).