1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea

C15H20FN3O — CID 61150447

IUPAC1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H20FN3O/c16-12-2-1-3-13(7-12)18-15(20)19-14-5-4-10-8-17-9-11(10)6-14/h1-3,7,10-11,14,17H,4-6,8-9H2,(H2,18,19,20)/t10-,11+,14?/m0/s1
InChIKeyLIJPTQCDKPOJGA-VJDHTCGKSA-N
MW277.34 g/mol
LogP2.34
Rot. Bonds2

About 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea

1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea (PubChem CID 61150447) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
PubChem CID61150447
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H20FN3O/c16-12-2-1-3-13(7-12)18-15(20)19-14-5-4-10-8-17-9-11(10)6-14/h1-3,7,10-11,14,17H,4-6,8-9H2,(H2,18,19,20)/t10-,11+,14?/m0/s1
InChIKeyLIJPTQCDKPOJGA-VJDHTCGKSA-N
XLogP2.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-N-(3-fluorophenyl)-3-azabicyclo[3.2.1]octane-8-carboxamide
CID 98779497
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CID 61029509
1-[4-(ethylamino)cyclohexyl]-3-(3-fluorophenyl)urea
CID 61030345
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide
CID 43603814
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CID 120657031
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1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(3-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]urea
CID 51892143
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CID 63631483
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461746
1-(3-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876998

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea (CID 61150447) is 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea?
The InChIKey is LIJPTQCDKPOJGA-VJDHTCGKSA-N. The full InChI is InChI=1S/C15H20FN3O/c16-12-2-1-3-13(7-12)18-15(20)19-14-5-4-10-8-17-9-11(10)6-14/h1-3,7,10-11,14,17H,4-6,8-9H2,(H2,18,19,20)/t10-,11+,14?/m0/s1.
What are the key properties of 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea?
1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea has a molecular weight of 277.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 61150447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).