2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

C14H25ClN2O2 — CID 119733982

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCOC3CCCCC32)CCNC1.Cl
InChIInChI=1S/C14H24N2O2.ClH/c1-14(6-7-15-10-14)13(17)16-8-9-18-12-5-3-2-4-11(12)16;/h11-12,15H,2-10H2,1H3;1H
InChIKeyKDSIAHHGLSCCOV-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.58
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (PubChem CID 119733982) has the molecular formula C14H25ClN2O2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
PubChem CID119733982
Molecular FormulaC14H25ClN2O2
Molecular Weight288.82 g/mol
Exact Mass288.16
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCOC3CCCCC32)CCNC1.Cl
InChIInChI=1S/C14H24N2O2.ClH/c1-14(6-7-15-10-14)13(17)16-8-9-18-12-5-3-2-4-11(12)16;/h11-12,15H,2-10H2,1H3;1H
InChIKeyKDSIAHHGLSCCOV-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (CID 119733982) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is CC1(C(=O)N2CCOC3CCCCC32)CCNC1.Cl.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The InChIKey is KDSIAHHGLSCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2.ClH/c1-14(6-7-15-10-14)13(17)16-8-9-18-12-5-3-2-4-11(12)16;/h11-12,15H,2-10H2,1H3;1H.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride has a molecular weight of 288.82 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119733982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).