1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

C17H19N3O2 — CID 98079053

IUPAC1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCOc1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(C)=O)cc1
InChIInChI=1S/C17H19N3O2/c1-11(21)19-13-5-8-16(19)15-10-18-20(17(15)9-13)12-3-6-14(22-2)7-4-12/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3/t13-,16-/m1/s1
InChIKeyMNQBSVPIYWORNF-CZUORRHYSA-N
MW297.36 g/mol
LogP2.49
Rot. Bonds2

About 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (PubChem CID 98079053) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
PubChem CID98079053
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCOc1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(C)=O)cc1
InChIInChI=1S/C17H19N3O2/c1-11(21)19-13-5-8-16(19)15-10-18-20(17(15)9-13)12-3-6-14(22-2)7-4-12/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3/t13-,16-/m1/s1
InChIKeyMNQBSVPIYWORNF-CZUORRHYSA-N
XLogP2.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The IUPAC name of 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (CID 98079053) is 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.
What is the SMILES notation for 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The canonical SMILES for 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is COc1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(C)=O)cc1.
What is the InChIKey of 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The InChIKey is MNQBSVPIYWORNF-CZUORRHYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11(21)19-13-5-8-16(19)15-10-18-20(17(15)9-13)12-3-6-14(22-2)7-4-12/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone has a molecular weight of 297.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8R)-5-(4-methoxyphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is sourced from PubChem (CID 98079053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).