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

C18H27N3O4 — CID 95598167

IUPAC1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)c1OC
InChIInChI=1S/C18H27N3O4/c1-23-16-7-3-5-13(17(16)24-2)9-19-18(22)20-10-15-11-21-8-4-6-14(21)12-25-15/h3,5,7,14-15H,4,6,8-12H2,1-2H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyMKWCOAOAWIWWQC-HUUCEWRRSA-N
MW349.43 g/mol
LogP1.37
Rot. Bonds6

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

1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea (PubChem CID 95598167) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea
PubChem CID95598167
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)c1OC
InChIInChI=1S/C18H27N3O4/c1-23-16-7-3-5-13(17(16)24-2)9-19-18(22)20-10-15-11-21-8-4-6-14(21)12-25-15/h3,5,7,14-15H,4,6,8-12H2,1-2H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyMKWCOAOAWIWWQC-HUUCEWRRSA-N
XLogP1.37
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 94817812
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 71990268
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881983
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598164
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598163
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 98763605
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethoxy-3-methoxybenzamide
CID 94890643
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111866454
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
CID 124840709
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea (CID 95598167) is 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)c1OC.
What is the InChIKey of 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea?
The InChIKey is MKWCOAOAWIWWQC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-23-16-7-3-5-13(17(16)24-2)9-19-18(22)20-10-15-11-21-8-4-6-14(21)12-25-15/h3,5,7,14-15H,4,6,8-12H2,1-2H3,(H2,19,20,22)/t14-,15-/m1/s1.
What are the key properties of 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea?
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea has a molecular weight of 349.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 95598167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).