furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H17N5O3 — CID 97405226

IUPACfuran-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccco1)N1CCCn2nnc(COc3cccnc3)c2C1
InChIInChI=1S/C17H17N5O3/c23-17(16-5-2-9-24-16)21-7-3-8-22-15(11-21)14(19-20-22)12-25-13-4-1-6-18-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2
InChIKeySBZDZQOELPRVOT-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.89
Rot. Bonds4

About furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 97405226) has the molecular formula C17H17N5O3 and a molecular weight of 339.35 g/mol. Its IUPAC name is furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID97405226
Molecular FormulaC17H17N5O3
Molecular Weight339.35 g/mol
Exact Mass339.13
IUPAC Namefuran-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccco1)N1CCCn2nnc(COc3cccnc3)c2C1
InChIInChI=1S/C17H17N5O3/c23-17(16-5-2-9-24-16)21-7-3-8-22-15(11-21)14(19-20-22)12-25-13-4-1-6-18-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2
InChIKeySBZDZQOELPRVOT-UHFFFAOYSA-N
XLogP1.89
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155841564
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
CID 97381511
[(4aS,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97363960
[(2S,4S)-1-(furan-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198919
(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131685212
furan-2-yl-[(5R)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689971
azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 122195707
pyrazolidin-3-yl-[1-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 134072047
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 97405226) is furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1ccco1)N1CCCn2nnc(COc3cccnc3)c2C1.
What is the InChIKey of furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is SBZDZQOELPRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-17(16-5-2-9-24-16)21-7-3-8-22-15(11-21)14(19-20-22)12-25-13-4-1-6-18-10-13/h1-2,4-6,9-10H,3,7-8,11-12H2.
What are the key properties of furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 339.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[3-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 97405226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).