1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

C20H26N2O2 — CID 129429595

IUPAC1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESO=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@@H]1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C20H26N2O2/c23-20(22-19-17-13-6-7-14(10-13)18(17)19)21-15-8-9-24-16(11-15)12-4-2-1-3-5-12/h1-5,13-19H,6-11H2,(H2,21,22,23)/t13-,14-,15+,16-,17-,18+,19?/m0/s1
InChIKeyWZZPBYUKBOFKIV-IWHBGJKCSA-N
MW326.44 g/mol
LogP3.25
Rot. Bonds3

About 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (PubChem CID 129429595) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
PubChem CID129429595
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESO=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@@H]1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C20H26N2O2/c23-20(22-19-17-13-6-7-14(10-13)18(17)19)21-15-8-9-24-16(11-15)12-4-2-1-3-5-12/h1-5,13-19H,6-11H2,(H2,21,22,23)/t13-,14-,15+,16-,17-,18+,19?/m0/s1
InChIKeyWZZPBYUKBOFKIV-IWHBGJKCSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
CID 75523226
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199
5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 120699083
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(2-phenyloxan-4-yl)urea
CID 75478295
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 122066668
1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 86793272
1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
CID 75507981
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The IUPAC name of 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (CID 129429595) is 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.
What is the SMILES notation for 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The canonical SMILES for 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is O=C(NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)N[C@@H]1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The InChIKey is WZZPBYUKBOFKIV-IWHBGJKCSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-20(22-19-17-13-6-7-14(10-13)18(17)19)21-15-8-9-24-16(11-15)12-4-2-1-3-5-12/h1-5,13-19H,6-11H2,(H2,21,22,23)/t13-,14-,15+,16-,17-,18+,19?/m0/s1.
What are the key properties of 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea has a molecular weight of 326.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is sourced from PubChem (CID 129429595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).