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

C16H22FN3O — CID 125260524

IUPAC1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-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)C[C@H]12
InChIInChI=1S/C16H22FN3O/c1-9(2)20-7-11-12(8-20)15(19-16(21)18-3)10-5-4-6-13(17)14(10)11/h4-6,9,11-12,15H,7-8H2,1-3H3,(H2,18,19,21)/t11-,12+,15-/m1/s1
InChIKeyQVRUSRPEZSWQGA-TYNCELHUSA-N
MW291.37 g/mol
LogP2.23
Rot. Bonds2

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

1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (PubChem CID 125260524) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-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-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea
PubChem CID125260524
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-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)C[C@H]12
InChIInChI=1S/C16H22FN3O/c1-9(2)20-7-11-12(8-20)15(19-16(21)18-3)10-5-4-6-13(17)14(10)11/h4-6,9,11-12,15H,7-8H2,1-3H3,(H2,18,19,21)/t11-,12+,15-/m1/s1
InChIKeyQVRUSRPEZSWQGA-TYNCELHUSA-N
XLogP2.23
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-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-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (CID 125260524) is 1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)C[C@H]12.
What is the InChIKey of 1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The InChIKey is QVRUSRPEZSWQGA-TYNCELHUSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-9(2)20-7-11-12(8-20)15(19-16(21)18-3)10-5-4-6-13(17)14(10)11/h4-6,9,11-12,15H,7-8H2,1-3H3,(H2,18,19,21)/t11-,12+,15-/m1/s1.
What are the key properties of 1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
1-[(3aR,4S,8bR)-8-fluoro-2-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea has a molecular weight of 291.37 g/mol, XLogP of 2.23, 2 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-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea is sourced from PubChem (CID 125260524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).