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

C24H16ClNO3 — CID 2816456

IUPAC(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO3/c25-18-11-9-17(10-12-18)24(28)29-22-19-8-4-7-16-13-14-26(21(16)19)23(27)20(22)15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyGDWDRDMFADNWJR-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.10
Rot. Bonds3

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

(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate (PubChem CID 2816456) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 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) 4-chlorobenzoate.

Molecular Properties

Compound Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate
PubChem CID2816456
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate
SMILESO=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO3/c25-18-11-9-17(10-12-18)24(28)29-22-19-8-4-7-16-13-14-26(21(16)19)23(27)20(22)15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyGDWDRDMFADNWJR-UHFFFAOYSA-N
XLogP5.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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) 4-chlorobenzoate?
The IUPAC name of (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate (CID 2816456) is (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate.
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) 4-chlorobenzoate?
The canonical SMILES for (11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate is O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1.
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) 4-chlorobenzoate?
The InChIKey is GDWDRDMFADNWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO3/c25-18-11-9-17(10-12-18)24(28)29-22-19-8-4-7-16-13-14-26(21(16)19)23(27)20(22)15-5-2-1-3-6-15/h1-12H,13-14H2.
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) 4-chlorobenzoate?
(11-oxo-10-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-yl) 4-chlorobenzoate has a molecular weight of 401.85 g/mol, XLogP of 5.10, 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) 4-chlorobenzoate is sourced from PubChem (CID 2816456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).