1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

C20H22N2O3 — CID 110913063

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H22N2O3/c23-17-12-13-6-1-2-7-14(13)19(17)22-20(24)21-16-9-5-11-25-18-10-4-3-8-15(16)18/h1-4,6-8,10,16-17,19,23H,5,9,11-12H2,(H2,21,22,24)/t16?,17-,19+/m0/s1
InChIKeySJCKUJNOHGWAID-WFTITGEASA-N
MW338.41 g/mol
LogP2.86
Rot. Bonds2

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 110913063) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID110913063
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H22N2O3/c23-17-12-13-6-1-2-7-14(13)19(17)22-20(24)21-16-9-5-11-25-18-10-4-3-8-15(16)18/h1-4,6-8,10,16-17,19,23H,5,9,11-12H2,(H2,21,22,24)/t16?,17-,19+/m0/s1
InChIKeySJCKUJNOHGWAID-WFTITGEASA-N
XLogP2.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933160
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
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)oxane-3-carboxamide
CID 62758276
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
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94178850
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxane-4-carboxamide
CID 103816843
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-phenylcyclohexyl)urea
CID 86882639
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylcyclopropane-1-carboxamide
CID 113267995
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 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) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is O=C(NC1CCCOc2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is SJCKUJNOHGWAID-WFTITGEASA-N. The full InChI is InChI=1S/C20H22N2O3/c23-17-12-13-6-1-2-7-14(13)19(17)22-20(24)21-16-9-5-11-25-18-10-4-3-8-15(16)18/h1-4,6-8,10,16-17,19,23H,5,9,11-12H2,(H2,21,22,24)/t16?,17-,19+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 338.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 110913063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).