1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea

C18H24BrN3O2 — CID 100847199

IUPAC1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H24BrN3O2/c19-12-4-5-17-13(11-12)14(7-10-24-17)20-18(23)21-15-6-9-22-8-2-1-3-16(15)22/h4-5,11,14-16H,1-3,6-10H2,(H2,20,21,23)/t14-,15+,16+/m1/s1
InChIKeyGQZIMPIZMHHBKN-PMPSAXMXSA-N
MW394.31 g/mol
LogP3.20
Rot. Bonds2

About 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 100847199) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID100847199
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H24BrN3O2/c19-12-4-5-17-13(11-12)14(7-10-24-17)20-18(23)21-15-6-9-22-8-2-1-3-16(15)22/h4-5,11,14-16H,1-3,6-10H2,(H2,20,21,23)/t14-,15+,16+/m1/s1
InChIKeyGQZIMPIZMHHBKN-PMPSAXMXSA-N
XLogP3.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea with MolForge

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Related Compounds

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N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
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1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933160
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94488724
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 60568880
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-methoxypentanamide
CID 86872157
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79090045
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea (CID 100847199) is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea is O=C(N[C@H]1CCN2CCCC[C@@H]12)N[C@@H]1CCOc2ccc(Br)cc21.
What is the InChIKey of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is GQZIMPIZMHHBKN-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c19-12-4-5-17-13(11-12)14(7-10-24-17)20-18(23)21-15-6-9-22-8-2-1-3-16(15)22/h4-5,11,14-16H,1-3,6-10H2,(H2,20,21,23)/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea?
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 394.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 100847199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).