1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea

C17H29N3O3 — CID 94825981

IUPAC1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea
SMILESO=C(NCC(=O)N1CCO[C@@H]2CCCC[C@H]21)NC1CCCCC1
InChIInChI=1S/C17H29N3O3/c21-16(12-18-17(22)19-13-6-2-1-3-7-13)20-10-11-23-15-9-5-4-8-14(15)20/h13-15H,1-12H2,(H2,18,19,22)/t14-,15-/m1/s1
InChIKeyNBFBOBWDLQFOHP-HUUCEWRRSA-N
MW323.44 g/mol
LogP1.79
Rot. Bonds3

About 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea

1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea (PubChem CID 94825981) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea
PubChem CID94825981
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea
SMILESO=C(NCC(=O)N1CCO[C@@H]2CCCC[C@H]21)NC1CCCCC1
InChIInChI=1S/C17H29N3O3/c21-16(12-18-17(22)19-13-6-2-1-3-7-13)20-10-11-23-15-9-5-4-8-14(15)20/h13-15H,1-12H2,(H2,18,19,22)/t14-,15-/m1/s1
InChIKeyNBFBOBWDLQFOHP-HUUCEWRRSA-N
XLogP1.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea with MolForge

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Related Compounds

N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341
1-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 47277900
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-cyclobutyl-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 84515833
N-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819223
N-[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 95172722
N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819222
1-cyclohexyl-3-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]urea
CID 112991840
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
(2S)-1-[2-(cyclopentylcarbamoylamino)acetyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833402
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanone
CID 95329691
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea (CID 94825981) is 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea is O=C(NCC(=O)N1CCO[C@@H]2CCCC[C@H]21)NC1CCCCC1.
What is the InChIKey of 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea?
The InChIKey is NBFBOBWDLQFOHP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N3O3/c21-16(12-18-17(22)19-13-6-2-1-3-7-13)20-10-11-23-15-9-5-4-8-14(15)20/h13-15H,1-12H2,(H2,18,19,22)/t14-,15-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea?
1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea has a molecular weight of 323.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea is sourced from PubChem (CID 94825981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).