3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

C24H22FN3O2 — CID 91814361

IUPAC3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C24H22FN3O2/c25-17-5-8-19(9-6-17)30-20-3-1-2-16(12-20)4-11-24(29)28-18-7-10-23(28)21-14-26-15-27-22(21)13-18/h1-3,5-6,8-9,12,14-15,18,23H,4,7,10-11,13H2
InChIKeyPOUQSRCIAWPKQS-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.63
Rot. Bonds5

About 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (PubChem CID 91814361) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
PubChem CID91814361
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C24H22FN3O2/c25-17-5-8-19(9-6-17)30-20-3-1-2-16(12-20)4-11-24(29)28-18-7-10-23(28)21-14-26-15-27-22(21)13-18/h1-3,5-6,8-9,12,14-15,18,23H,4,7,10-11,13H2
InChIKeyPOUQSRCIAWPKQS-UHFFFAOYSA-N
XLogP4.63
TPSA55.32 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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (CID 91814361) is 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2CCC1c1cncnc1C2.
What is the InChIKey of 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The InChIKey is POUQSRCIAWPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-17-5-8-19(9-6-17)30-20-3-1-2-16(12-20)4-11-24(29)28-18-7-10-23(28)21-14-26-15-27-22(21)13-18/h1-3,5-6,8-9,12,14-15,18,23H,4,7,10-11,13H2.
What are the key properties of 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one has a molecular weight of 403.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is sourced from PubChem (CID 91814361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).