1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C16H19FN2O2 — CID 71864356

IUPAC1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC1CCc2ccc(F)cc21)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19FN2O2/c17-12-4-2-11-3-6-15(14(11)8-12)19-16(21)18-13-5-1-10(7-13)9-20/h1-2,4-5,8,10,13,15,20H,3,6-7,9H2,(H2,18,19,21)/t10-,13+,15?/m0/s1
InChIKeyLYTMKGYPTGAWTM-HIAJFJRVSA-N
MW290.34 g/mol
LogP2.05
Rot. Bonds3

About 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71864356) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71864356
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC1CCc2ccc(F)cc21)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19FN2O2/c17-12-4-2-11-3-6-15(14(11)8-12)19-16(21)18-13-5-1-10(7-13)9-20/h1-2,4-5,8,10,13,15,20H,3,6-7,9H2,(H2,18,19,21)/t10-,13+,15?/m0/s1
InChIKeyLYTMKGYPTGAWTM-HIAJFJRVSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71864356) is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NC1CCc2ccc(F)cc21)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is LYTMKGYPTGAWTM-HIAJFJRVSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-12-4-2-11-3-6-15(14(11)8-12)19-16(21)18-13-5-1-10(7-13)9-20/h1-2,4-5,8,10,13,15,20H,3,6-7,9H2,(H2,18,19,21)/t10-,13+,15?/m0/s1.
What are the key properties of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 290.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71864356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).