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

C12H22N2O — CID 110201299

IUPAC(8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H22N2O/c15-12-10-6-2-3-7-11(10)13-8-4-1-5-9-14-12/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyCJXSCUFMOJBAJZ-MNOVXSKESA-N
MW210.32 g/mol
LogP1.43
Rot. Bonds

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

(8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one (PubChem CID 110201299) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one
PubChem CID110201299
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H22N2O/c15-12-10-6-2-3-7-11(10)13-8-4-1-5-9-14-12/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyCJXSCUFMOJBAJZ-MNOVXSKESA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one (CID 110201299) is (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one is O=C1NCCCCCN[C@H]2CCCC[C@@H]12.
What is the InChIKey of (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one?
The InChIKey is CJXSCUFMOJBAJZ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N2O/c15-12-10-6-2-3-7-11(10)13-8-4-1-5-9-14-12/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one?
(8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one has a molecular weight of 210.32 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydro-1H-benzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).