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

C24H20ClNO — CID 44825878

IUPAC(4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2CC1c1cc(-c3ccccc3)ccc12
InChIInChI=1S/C24H20ClNO/c25-20-9-6-17(7-10-20)24(27)26-13-12-19-15-23(26)22-14-18(8-11-21(19)22)16-4-2-1-3-5-16/h1-11,14,19,23H,12-13,15H2
InChIKeyHPTURIHUUJWJEK-UHFFFAOYSA-N
MW373.88 g/mol
LogP6.08
Rot. Bonds2

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

(4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone (PubChem CID 44825878) has the molecular formula C24H20ClNO and a molecular weight of 373.88 g/mol. Its IUPAC name is (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone
PubChem CID44825878
Molecular FormulaC24H20ClNO
Molecular Weight373.88 g/mol
Exact Mass373.12
IUPAC Name(4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2CC1c1cc(-c3ccccc3)ccc12
InChIInChI=1S/C24H20ClNO/c25-20-9-6-17(7-10-20)24(27)26-13-12-19-15-23(26)22-14-18(8-11-21(19)22)16-4-2-1-3-5-16/h1-11,14,19,23H,12-13,15H2
InChIKeyHPTURIHUUJWJEK-UHFFFAOYSA-N
XLogP6.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone (CID 44825878) is (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCC2CC1c1cc(-c3ccccc3)ccc12.
What is the InChIKey of (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone?
The InChIKey is HPTURIHUUJWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO/c25-20-9-6-17(7-10-20)24(27)26-13-12-19-15-23(26)22-14-18(8-11-21(19)22)16-4-2-1-3-5-16/h1-11,14,19,23H,12-13,15H2.
What are the key properties of (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone?
(4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone has a molecular weight of 373.88 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone is sourced from PubChem (CID 44825878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).