1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C18H22N2O4 — CID 97019949

IUPAC1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESC[C@@](O)(CNC(=O)N[C@@H]1CCCOc2ccccc21)c1ccco1
InChIInChI=1S/C18H22N2O4/c1-18(22,16-9-5-11-24-16)12-19-17(21)20-14-7-4-10-23-15-8-3-2-6-13(14)15/h2-3,5-6,8-9,11,14,22H,4,7,10,12H2,1H3,(H2,19,20,21)/t14-,18-/m1/s1
InChIKeyZJSUDHFJJNUQCW-RDTXWAMCSA-N
MW330.38 g/mol
LogP2.70
Rot. Bonds4

About 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 97019949) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID97019949
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESC[C@@](O)(CNC(=O)N[C@@H]1CCCOc2ccccc21)c1ccco1
InChIInChI=1S/C18H22N2O4/c1-18(22,16-9-5-11-24-16)12-19-17(21)20-14-7-4-10-23-15-8-3-2-6-13(14)15/h2-3,5-6,8-9,11,14,22H,4,7,10,12H2,1H3,(H2,19,20,21)/t14-,18-/m1/s1
InChIKeyZJSUDHFJJNUQCW-RDTXWAMCSA-N
XLogP2.70
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea with MolForge

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Related Compounds

1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
N-[2-(furan-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 71782530
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
2-[[2-(furan-2-yl)-2-hydroxypropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976425
1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 99775994
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
CID 111474174
2-cyclopentylsulfanyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]acetamide
CID 97355222
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
N-[2-(furan-2-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 109477080
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95932826
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 97019949) is 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is C[C@@](O)(CNC(=O)N[C@@H]1CCCOc2ccccc21)c1ccco1.
What is the InChIKey of 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is ZJSUDHFJJNUQCW-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(22,16-9-5-11-24-16)12-19-17(21)20-14-7-4-10-23-15-8-3-2-6-13(14)15/h2-3,5-6,8-9,11,14,22H,4,7,10,12H2,1H3,(H2,19,20,21)/t14-,18-/m1/s1.
What are the key properties of 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 330.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 97019949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).