1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C25H22N4O3 — CID 4897294

IUPAC1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1
InChIInChI=1S/C25H22N4O3/c1-15(30)21-16(2)32-25-23(22(21)18-9-11-19(31-3)12-10-18)24-27-20(28-29(24)14-26-25)13-17-7-5-4-6-8-17/h4-12,14,22H,13H2,1-3H3
InChIKeyYNWKQTCSFLSTON-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.11
Rot. Bonds5

About 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 4897294) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID4897294
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1
InChIInChI=1S/C25H22N4O3/c1-15(30)21-16(2)32-25-23(22(21)18-9-11-19(31-3)12-10-18)24-27-20(28-29(24)14-26-25)13-17-7-5-4-6-8-17/h4-12,14,22H,13H2,1-3H3
InChIKeyYNWKQTCSFLSTON-UHFFFAOYSA-N
XLogP4.11
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 4897294) is 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is COc1ccc(C2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1.
What is the InChIKey of 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is YNWKQTCSFLSTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15(30)21-16(2)32-25-23(22(21)18-9-11-19(31-3)12-10-18)24-27-20(28-29(24)14-26-25)13-17-7-5-4-6-8-17/h4-12,14,22H,13H2,1-3H3.
What are the key properties of 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 426.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 4897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).