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(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C24H19ClFNO — CID 122577984

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC2C[C@@H]1c1cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C24H19ClFNO/c25-19-3-1-2-18(12-19)24(28)27-11-10-17-14-23(27)22-13-16(6-9-21(17)22)15-4-7-20(26)8-5-15/h1-9,12-13,17,23H,10-11,14H2/t17?,23-/m1/s1
InChIKeyYTRKJFTYGBMSBQ-IRCUZVAFSA-N
MW391.87 g/mol
LogP6.22
Rot. Bonds2

About (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 122577984) has the molecular formula C24H19ClFNO and a molecular weight of 391.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID122577984
Molecular FormulaC24H19ClFNO
Molecular Weight391.87 g/mol
Exact Mass391.11
IUPAC Name(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC2C[C@@H]1c1cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C24H19ClFNO/c25-19-3-1-2-18(12-19)24(28)27-11-10-17-14-23(27)22-13-16(6-9-21(17)22)15-4-7-20(26)8-5-15/h1-9,12-13,17,23H,10-11,14H2/t17?,23-/m1/s1
InChIKeyYTRKJFTYGBMSBQ-IRCUZVAFSA-N
XLogP6.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.87
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 122577984) is (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(c1cccc(Cl)c1)N1CCC2C[C@@H]1c1cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is YTRKJFTYGBMSBQ-IRCUZVAFSA-N. The full InChI is InChI=1S/C24H19ClFNO/c25-19-3-1-2-18(12-19)24(28)27-11-10-17-14-23(27)22-13-16(6-9-21(17)22)15-4-7-20(26)8-5-15/h1-9,12-13,17,23H,10-11,14H2/t17?,23-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 391.87 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 122577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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