1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

C19H26N2O3 — CID 71917862

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)NC1CCCC2OCCC12
InChIInChI=1S/C19H26N2O3/c22-19(20-15-6-3-9-18-14(15)10-12-24-18)21-16-7-4-11-23-17-8-2-1-5-13(16)17/h1-2,5,8,14-16,18H,3-4,6-7,9-12H2,(H2,20,21,22)
InChIKeyMTYWPLCBCURSOW-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.16
Rot. Bonds2

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 71917862) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID71917862
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)NC1CCCC2OCCC12
InChIInChI=1S/C19H26N2O3/c22-19(20-15-6-3-9-18-14(15)10-12-24-18)21-16-7-4-11-23-17-8-2-1-5-13(16)17/h1-2,5,8,14-16,18H,3-4,6-7,9-12H2,(H2,20,21,22)
InChIKeyMTYWPLCBCURSOW-UHFFFAOYSA-N
XLogP3.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933160
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CID 110913063
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-methylsulfanylcyclopentyl)urea
CID 71990385
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (CID 71917862) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is O=C(NC1CCCOc2ccccc21)NC1CCCC2OCCC12.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is MTYWPLCBCURSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-19(20-15-6-3-9-18-14(15)10-12-24-18)21-16-7-4-11-23-17-8-2-1-5-13(16)17/h1-2,5,8,14-16,18H,3-4,6-7,9-12H2,(H2,20,21,22).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 330.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 71917862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).