8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C22H16Cl2N4O2 — CID 137174643

IUPAC8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1O)-c1nccn1CC2C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H16Cl2N4O2/c23-15-5-1-3-13(9-15)19(14-4-2-6-16(24)10-14)17-12-27-8-7-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2
InChIKeyAWIJSMFVNDAWRA-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.51
Rot. Bonds3

About 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 137174643) has the molecular formula C22H16Cl2N4O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID137174643
Molecular FormulaC22H16Cl2N4O2
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1O)-c1nccn1CC2C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H16Cl2N4O2/c23-15-5-1-3-13(9-15)19(14-4-2-6-16(24)10-14)17-12-27-8-7-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2
InChIKeyAWIJSMFVNDAWRA-UHFFFAOYSA-N
XLogP4.51
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 137174643) is 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is O=c1cnn2c(c1O)-c1nccn1CC2C(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is AWIJSMFVNDAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2/c23-15-5-1-3-13(9-15)19(14-4-2-6-16(24)10-14)17-12-27-8-7-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2.
What are the key properties of 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 439.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 137174643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).