2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C22H24FN3O — CID 110196777

IUPAC2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(CC1CCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C22H24FN3O/c23-16-7-5-15(6-8-16)22-24-13-18-19(25-22)12-17-9-10-20(18)26(17)21(27)11-14-3-1-2-4-14/h5-8,13-14,17,20H,1-4,9-12H2/t17-,20+/m0/s1
InChIKeyYYCYLQAZWHPIRZ-FXAWDEMLSA-N
MW365.45 g/mol
LogP4.45
Rot. Bonds3

About 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 110196777) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID110196777
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(CC1CCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C22H24FN3O/c23-16-7-5-15(6-8-16)22-24-13-18-19(25-22)12-17-9-10-20(18)26(17)21(27)11-14-3-1-2-4-14/h5-8,13-14,17,20H,1-4,9-12H2/t17-,20+/m0/s1
InChIKeyYYCYLQAZWHPIRZ-FXAWDEMLSA-N
XLogP4.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 110196777) is 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is O=C(CC1CCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is YYCYLQAZWHPIRZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-16-7-5-15(6-8-16)22-24-13-18-19(25-22)12-17-9-10-20(18)26(17)21(27)11-14-3-1-2-4-14/h5-8,13-14,17,20H,1-4,9-12H2/t17-,20+/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 365.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 110196777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).