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

C20H34N2O2 — CID 110201298

IUPAC(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H34N2O2/c23-19(15-16-9-3-1-4-10-16)22-14-8-2-7-13-21-20(24)17-11-5-6-12-18(17)22/h16-18H,1-15H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyPWJUKGVVZSLCLP-MSOLQXFVSA-N
MW334.50 g/mol
LogP3.64
Rot. Bonds2

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

(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201298) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (8aR,12aS)-1-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201298
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H34N2O2/c23-19(15-16-9-3-1-4-10-16)22-14-8-2-7-13-21-20(24)17-11-5-6-12-18(17)22/h16-18H,1-15H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyPWJUKGVVZSLCLP-MSOLQXFVSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS)-1-(2-cyclohexylacetyl)-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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Related Compounds

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(8aR,12aS)-1-(2-methylpropanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201301
2-[1-(2-cyclobutylacetyl)piperidin-2-yl]cyclohexan-1-one
CID 103163775
(8aR,11aS)-1-(2-morpholin-4-ylacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
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1-(cyclopent-3-ene-1-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611995
(8aR,11aS)-1-[2-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201533
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201298) is (8aR,12aS)-1-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is O=C1NCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is PWJUKGVVZSLCLP-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H34N2O2/c23-19(15-16-9-3-1-4-10-16)22-14-8-2-7-13-21-20(24)17-11-5-6-12-18(17)22/h16-18H,1-15H2,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 334.50 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).