11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C22H17N7O3 — CID 66501858

About 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66501858) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

• Compound Name: 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 66501858
• Molecular Formula: C22H17N7O3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: O=c1c2nnc3nc(-c4ccncc4)nn3c2ccn1Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H17N7O3/c30-21-19-16(29-22(26-25-19)24-20(27-29)15-4-7-23-8-5-15)6-9-28(21)13-14-2-3-17-18(12-14)32-11-1-10-31-17/h2-9,12H,1,10-11,13H2
• InChIKey: XUFNBZJAJVVZBV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 109.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The IUPAC name of 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66501858) is 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

What is the SMILES notation for 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The canonical SMILES for 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2nnc3nc(-c4ccncc4)nn3c2ccn1Cc1ccc2c(c1)OCCCO2.

What is the InChIKey of 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The InChIKey is XUFNBZJAJVVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c30-21-19-16(29-22(26-25-19)24-20(27-29)15-4-7-23-8-5-15)6-9-28(21)13-14-2-3-17-18(12-14)32-11-1-10-31-17/h2-9,12H,1,10-11,13H2.

What are the key properties of 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 427.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66501858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).