1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea

C14H18FN3O — CID 98781081

IUPAC1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CN(C)C[C@H]12
InChIInChI=1S/C14H18FN3O/c1-16-14(19)17-13-8-4-3-5-11(15)12(8)9-6-18(2)7-10(9)13/h3-5,9-10,13H,6-7H2,1-2H3,(H2,16,17,19)/t9-,10+,13-/m1/s1
InChIKeyWQFIWSNKTKGFCZ-GBIKHYSHSA-N
MW263.32 g/mol
LogP1.45
Rot. Bonds1

About 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea

1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (PubChem CID 98781081) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea
PubChem CID98781081
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CN(C)C[C@H]12
InChIInChI=1S/C14H18FN3O/c1-16-14(19)17-13-8-4-3-5-11(15)12(8)9-6-18(2)7-10(9)13/h3-5,9-10,13H,6-7H2,1-2H3,(H2,16,17,19)/t9-,10+,13-/m1/s1
InChIKeyWQFIWSNKTKGFCZ-GBIKHYSHSA-N
XLogP1.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The IUPAC name of 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (CID 98781081) is 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea.
What is the SMILES notation for 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The canonical SMILES for 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea is CNC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CN(C)C[C@H]12.
What is the InChIKey of 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The InChIKey is WQFIWSNKTKGFCZ-GBIKHYSHSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-16-14(19)17-13-8-4-3-5-11(15)12(8)9-6-18(2)7-10(9)13/h3-5,9-10,13H,6-7H2,1-2H3,(H2,16,17,19)/t9-,10+,13-/m1/s1.
What are the key properties of 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea has a molecular weight of 263.32 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,8bR)-8-fluoro-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea is sourced from PubChem (CID 98781081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).