4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one

C23H22FN5O — CID 23113311

IUPAC4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one
SMILESCCCN1C(=O)N2CC(Cc3ccc(F)cc3)N=C2c2cn(-c3ccccc3)nc21
InChIInChI=1S/C23H22FN5O/c1-2-12-27-22-20(15-29(26-22)19-6-4-3-5-7-19)21-25-18(14-28(21)23(27)30)13-16-8-10-17(24)11-9-16/h3-11,15,18H,2,12-14H2,1H3
InChIKeyQQPRNPREEVZUCJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.03
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one

4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one (PubChem CID 23113311) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one
PubChem CID23113311
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one
SMILESCCCN1C(=O)N2CC(Cc3ccc(F)cc3)N=C2c2cn(-c3ccccc3)nc21
InChIInChI=1S/C23H22FN5O/c1-2-12-27-22-20(15-29(26-22)19-6-4-3-5-7-19)21-25-18(14-28(21)23(27)30)13-16-8-10-17(24)11-9-16/h3-11,15,18H,2,12-14H2,1H3
InChIKeyQQPRNPREEVZUCJ-UHFFFAOYSA-N
XLogP4.03
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one (CID 23113311) is 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one is CCCN1C(=O)N2CC(Cc3ccc(F)cc3)N=C2c2cn(-c3ccccc3)nc21.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one?
The InChIKey is QQPRNPREEVZUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-2-12-27-22-20(15-29(26-22)19-6-4-3-5-7-19)21-25-18(14-28(21)23(27)30)13-16-8-10-17(24)11-9-16/h3-11,15,18H,2,12-14H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one?
4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one has a molecular weight of 403.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-11-phenyl-8-propyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,9-trien-7-one is sourced from PubChem (CID 23113311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).