1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea

C16H21N5O2 — CID 56801825

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea
SMILESO=C(NCC1CN2CCCC2CO1)Nn1cnc2ccccc21
InChIInChI=1S/C16H21N5O2/c22-16(19-21-11-18-14-5-1-2-6-15(14)21)17-8-13-9-20-7-3-4-12(20)10-23-13/h1-2,5-6,11-13H,3-4,7-10H2,(H2,17,19,22)
InChIKeyHOUCUNAJKYGGOY-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.15
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea (PubChem CID 56801825) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea
PubChem CID56801825
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea
SMILESO=C(NCC1CN2CCCC2CO1)Nn1cnc2ccccc21
InChIInChI=1S/C16H21N5O2/c22-16(19-21-11-18-14-5-1-2-6-15(14)21)17-8-13-9-20-7-3-4-12(20)10-23-13/h1-2,5-6,11-13H,3-4,7-10H2,(H2,17,19,22)
InChIKeyHOUCUNAJKYGGOY-UHFFFAOYSA-N
XLogP1.15
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 71899904
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
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-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide
CID 94817809
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
(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-[(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-(3-cyanophenyl)urea
CID 56822229

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea (CID 56801825) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea is O=C(NCC1CN2CCCC2CO1)Nn1cnc2ccccc21.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea?
The InChIKey is HOUCUNAJKYGGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-16(19-21-11-18-14-5-1-2-6-15(14)21)17-8-13-9-20-7-3-4-12(20)10-23-13/h1-2,5-6,11-13H,3-4,7-10H2,(H2,17,19,22).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea has a molecular weight of 315.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea is sourced from PubChem (CID 56801825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).