1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea

C16H20N4O2 — CID 95593465

IUPAC1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)c1
InChIInChI=1S/C16H20N4O2/c17-8-12-3-1-4-13(7-12)19-16(21)18-9-15-10-20-6-2-5-14(20)11-22-15/h1,3-4,7,14-15H,2,5-6,9-11H2,(H2,18,19,21)/t14-,15+/m1/s1
InChIKeyCZKCOAGVEIEQOJ-CABCVRRESA-N
MW300.36 g/mol
LogP1.54
Rot. Bonds3

About 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea

1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea (PubChem CID 95593465) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea
PubChem CID95593465
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)c1
InChIInChI=1S/C16H20N4O2/c17-8-12-3-1-4-13(7-12)19-16(21)18-9-15-10-20-6-2-5-14(20)11-22-15/h1,3-4,7,14-15H,2,5-6,9-11H2,(H2,18,19,21)/t14-,15+/m1/s1
InChIKeyCZKCOAGVEIEQOJ-CABCVRRESA-N
XLogP1.54
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyanophenyl)urea
CID 56822229
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-cyanobenzamide
CID 94810921
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-cyanobenzamide
CID 49097662
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[(1S,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081613
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
3-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzene-1,3-diamine
CID 79081974

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea (CID 95593465) is 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)c1.
What is the InChIKey of 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea?
The InChIKey is CZKCOAGVEIEQOJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N4O2/c17-8-12-3-1-4-13(7-12)19-16(21)18-9-15-10-20-6-2-5-14(20)11-22-15/h1,3-4,7,14-15H,2,5-6,9-11H2,(H2,18,19,21)/t14-,15+/m1/s1.
What are the key properties of 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea?
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea has a molecular weight of 300.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 95593465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).