1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea

C13H16FN3O — CID 134689188

IUPAC1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1c2cccc(F)c2C2CNCC21
InChIInChI=1S/C13H16FN3O/c1-15-13(18)17-12-7-3-2-4-10(14)11(7)8-5-16-6-9(8)12/h2-4,8-9,12,16H,5-6H2,1H3,(H2,15,17,18)/t8?,9?,12-/m1/s1
InChIKeyAAJHTRIPFYLWCD-SHVIVCPWSA-N
MW249.29 g/mol
LogP1.11
Rot. Bonds1

About 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea

1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea (PubChem CID 134689188) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea
PubChem CID134689188
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1c2cccc(F)c2C2CNCC21
InChIInChI=1S/C13H16FN3O/c1-15-13(18)17-12-7-3-2-4-10(14)11(7)8-5-16-6-9(8)12/h2-4,8-9,12,16H,5-6H2,1H3,(H2,15,17,18)/t8?,9?,12-/m1/s1
InChIKeyAAJHTRIPFYLWCD-SHVIVCPWSA-N
XLogP1.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The IUPAC name of 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea (CID 134689188) is 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea.
What is the SMILES notation for 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The canonical SMILES for 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea is CNC(=O)N[C@@H]1c2cccc(F)c2C2CNCC21.
What is the InChIKey of 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The InChIKey is AAJHTRIPFYLWCD-SHVIVCPWSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-15-13(18)17-12-7-3-2-4-10(14)11(7)8-5-16-6-9(8)12/h2-4,8-9,12,16H,5-6H2,1H3,(H2,15,17,18)/t8?,9?,12-/m1/s1.
What are the key properties of 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea?
1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea has a molecular weight of 249.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-8-fluoro-1,2,3,3a,4,8b-hexahydroindeno[2,3-c]pyrrol-4-yl]-3-methylurea is sourced from PubChem (CID 134689188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).