6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one

C18H14ClNO — CID 3041119

IUPAC6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one
SMILESCc1c(-c2ccccc2)c2cc(Cl)cc3c2n1CCC3=O
InChIInChI=1S/C18H14ClNO/c1-11-17(12-5-3-2-4-6-12)15-10-13(19)9-14-16(21)7-8-20(11)18(14)15/h2-6,9-10H,7-8H2,1H3
InChIKeyCJEXWALOMHVSEM-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.86
Rot. Bonds1

About 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one

6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one (PubChem CID 3041119) has the molecular formula C18H14ClNO and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one
PubChem CID3041119
Molecular FormulaC18H14ClNO
Molecular Weight295.77 g/mol
Exact Mass295.08
IUPAC Name6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one
SMILESCc1c(-c2ccccc2)c2cc(Cl)cc3c2n1CCC3=O
InChIInChI=1S/C18H14ClNO/c1-11-17(12-5-3-2-4-6-12)15-10-13(19)9-14-16(21)7-8-20(11)18(14)15/h2-6,9-10H,7-8H2,1H3
InChIKeyCJEXWALOMHVSEM-UHFFFAOYSA-N
XLogP4.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one?
The IUPAC name of 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one (CID 3041119) is 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one.
What is the SMILES notation for 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one?
The canonical SMILES for 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one is Cc1c(-c2ccccc2)c2cc(Cl)cc3c2n1CCC3=O.
What is the InChIKey of 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one?
The InChIKey is CJEXWALOMHVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO/c1-11-17(12-5-3-2-4-6-12)15-10-13(19)9-14-16(21)7-8-20(11)18(14)15/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one?
6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one has a molecular weight of 295.77 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-one is sourced from PubChem (CID 3041119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).