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

C15H18FN3O2 — CID 125261661

IUPAC1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-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)=O)C[C@H]12
InChIInChI=1S/C15H18FN3O2/c1-8(20)19-6-10-11(7-19)14(18-15(21)17-2)9-4-3-5-12(16)13(9)10/h3-5,10-11,14H,6-7H2,1-2H3,(H2,17,18,21)/t10-,11+,14-/m1/s1
InChIKeyWEYJJQWLZCTNFY-UHIISALHSA-N
MW291.33 g/mol
LogP1.37
Rot. Bonds1

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

1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (PubChem CID 125261661) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea
PubChem CID125261661
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-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)=O)C[C@H]12
InChIInChI=1S/C15H18FN3O2/c1-8(20)19-6-10-11(7-19)14(18-15(21)17-2)9-4-3-5-12(16)13(9)10/h3-5,10-11,14H,6-7H2,1-2H3,(H2,17,18,21)/t10-,11+,14-/m1/s1
InChIKeyWEYJJQWLZCTNFY-UHIISALHSA-N
XLogP1.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.37
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)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The IUPAC name of 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea (CID 125261661) is 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-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)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The canonical SMILES for 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-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)=O)C[C@H]12.
What is the InChIKey of 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
The InChIKey is WEYJJQWLZCTNFY-UHIISALHSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-8(20)19-6-10-11(7-19)14(18-15(21)17-2)9-4-3-5-12(16)13(9)10/h3-5,10-11,14H,6-7H2,1-2H3,(H2,17,18,21)/t10-,11+,14-/m1/s1.
What are the key properties of 1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea?
1-[(3aR,4S,8bR)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea has a molecular weight of 291.33 g/mol, XLogP of 1.37, 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)-2-acetyl-8-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[2,3-c]pyrrol-4-yl]-3-methylurea is sourced from PubChem (CID 125261661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).