(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

C19H32N2O2 — CID 110201274

IUPAC(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)C2CCCCC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C19H32N2O2/c22-18-16-11-5-6-12-17(16)21(14-8-2-7-13-20-18)19(23)15-9-3-1-4-10-15/h15-17H,1-14H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyCHJALOFFBGRAOW-SJORKVTESA-N
MW320.48 g/mol
LogP3.25
Rot. Bonds1

About (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201274) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201274
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)C2CCCCC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C19H32N2O2/c22-18-16-11-5-6-12-17(16)21(14-8-2-7-13-20-18)19(23)15-9-3-1-4-10-15/h15-17H,1-14H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyCHJALOFFBGRAOW-SJORKVTESA-N
XLogP3.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201274) is (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is O=C1NCCCCCN(C(=O)C2CCCCC2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is CHJALOFFBGRAOW-SJORKVTESA-N. The full InChI is InChI=1S/C19H32N2O2/c22-18-16-11-5-6-12-17(16)21(14-8-2-7-13-20-18)19(23)15-9-3-1-4-10-15/h15-17H,1-14H2,(H,20,22)/t16-,17+/m1/s1.
What are the key properties of (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 320.48 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-(cyclohexanecarbonyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).