1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

C20H24N4O3 — CID 162625597

IUPAC1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccc2c1COC2)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C20H24N4O3/c25-20(16-3-1-2-15-12-27-13-17(15)16)23-7-4-18-21-19(22-24(18)9-8-23)14-5-10-26-11-6-14/h1-3,14H,4-13H2
InChIKeyFYDIFKNLLRNEKH-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.90
Rot. Bonds2

About 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (PubChem CID 162625597) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
PubChem CID162625597
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccc2c1COC2)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C20H24N4O3/c25-20(16-3-1-2-15-12-27-13-17(15)16)23-7-4-18-21-19(22-24(18)9-8-23)14-5-10-26-11-6-14/h1-3,14H,4-13H2
InChIKeyFYDIFKNLLRNEKH-UHFFFAOYSA-N
XLogP1.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (CID 162625597) is 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is O=C(c1cccc2c1COC2)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The InChIKey is FYDIFKNLLRNEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(16-3-1-2-15-12-27-13-17(15)16)23-7-4-18-21-19(22-24(18)9-8-23)14-5-10-26-11-6-14/h1-3,14H,4-13H2.
What are the key properties of 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone has a molecular weight of 368.44 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 162625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).