4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C28H22N4O3 — CID 662204

IUPAC4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O3/c1-33-21-12-8-19(9-13-21)24-25-27-30-23(16-18-6-4-3-5-7-18)31-32(27)17-29-28(25)35-26(24)20-10-14-22(34-2)15-11-20/h3-15,17H,16H2,1-2H3
InChIKeyAUAKLPCUGKZVOG-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.81
Rot. Bonds6

About 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 662204) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID662204
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N4O3/c1-33-21-12-8-19(9-13-21)24-25-27-30-23(16-18-6-4-3-5-7-18)31-32(27)17-29-28(25)35-26(24)20-10-14-22(34-2)15-11-20/h3-15,17H,16H2,1-2H3
InChIKeyAUAKLPCUGKZVOG-UHFFFAOYSA-N
XLogP5.81
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 662204) is 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is AUAKLPCUGKZVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-33-21-12-8-19(9-13-21)24-25-27-30-23(16-18-6-4-3-5-7-18)31-32(27)17-29-28(25)35-26(24)20-10-14-22(34-2)15-11-20/h3-15,17H,16H2,1-2H3.
What are the key properties of 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 462.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 662204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).