13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C26H20N4O3 — CID 4976334

IUPAC13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccccc1C1c2ccc(O)cc2Oc2ncn3nc(Cc4ccccc4)nc3c21
InChIInChI=1S/C26H20N4O3/c1-32-20-10-6-5-9-18(20)23-19-12-11-17(31)14-21(19)33-26-24(23)25-28-22(29-30(25)15-27-26)13-16-7-3-2-4-8-16/h2-12,14-15,23,31H,13H2,1H3
InChIKeyUTQUKQFNLFERNB-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.72
Rot. Bonds4

About 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 4976334) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID4976334
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccccc1C1c2ccc(O)cc2Oc2ncn3nc(Cc4ccccc4)nc3c21
InChIInChI=1S/C26H20N4O3/c1-32-20-10-6-5-9-18(20)23-19-12-11-17(31)14-21(19)33-26-24(23)25-28-22(29-30(25)15-27-26)13-16-7-3-2-4-8-16/h2-12,14-15,23,31H,13H2,1H3
InChIKeyUTQUKQFNLFERNB-UHFFFAOYSA-N
XLogP4.72
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 4976334) is 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccccc1C1c2ccc(O)cc2Oc2ncn3nc(Cc4ccccc4)nc3c21.
What is the InChIKey of 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is UTQUKQFNLFERNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-32-20-10-6-5-9-18(20)23-19-12-11-17(31)14-21(19)33-26-24(23)25-28-22(29-30(25)15-27-26)13-16-7-3-2-4-8-16/h2-12,14-15,23,31H,13H2,1H3.
What are the key properties of 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 436.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 4976334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).