(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate

C24H17NO3 — CID 2816400

IUPAC(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccccc1
InChIInChI=1S/C24H17NO3/c26-23-20(16-8-3-1-4-9-16)22(28-24(27)18-10-5-2-6-11-18)19-13-7-12-17-14-15-25(23)21(17)19/h1-13H,14-15H2
InChIKeyYBGCBNRKNJUBBH-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.44
Rot. Bonds3

About (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate

(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate (PubChem CID 2816400) has the molecular formula C24H17NO3 and a molecular weight of 367.40 g/mol. Its IUPAC name is (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate.

Molecular Properties

Compound Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate
PubChem CID2816400
Molecular FormulaC24H17NO3
Molecular Weight367.40 g/mol
Exact Mass367.12
IUPAC Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccccc1
InChIInChI=1S/C24H17NO3/c26-23-20(16-8-3-1-4-9-16)22(28-24(27)18-10-5-2-6-11-18)19-13-7-12-17-14-15-25(23)21(17)19/h1-13H,14-15H2
InChIKeyYBGCBNRKNJUBBH-UHFFFAOYSA-N
XLogP4.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2786126
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CID 2786128
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CID 2816532
CID 2816532
CID 2816456
CID 2816456
CID 2816529
CID 2816529
CID 1088631
CID 1088631
CID 2816454
CID 2816454
CID 2816455
CID 2816455
CID 46889990
CID 46889990
CID 4782126
CID 4782126
CID 117981891
CID 117981891
CID 73353437
CID 73353437

Frequently Asked Questions

What is the IUPAC name of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate?
The IUPAC name of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate (CID 2816400) is (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate.
What is the SMILES notation for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate?
The canonical SMILES for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate is O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccccc1.
What is the InChIKey of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate?
The InChIKey is YBGCBNRKNJUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO3/c26-23-20(16-8-3-1-4-9-16)22(28-24(27)18-10-5-2-6-11-18)19-13-7-12-17-14-15-25(23)21(17)19/h1-13H,14-15H2.
What are the key properties of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate?
(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate has a molecular weight of 367.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) benzoate is sourced from PubChem (CID 2816400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).