[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone

C17H21N5O2 — CID 97381511

IUPAC[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13/h1-2,4,7,13H,3,5-6,8-12H2
InChIKeyVTMAEKADGCYQFL-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.65
Rot. Bonds5

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

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone (PubChem CID 97381511) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
PubChem CID97381511
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N5O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13/h1-2,4,7,13H,3,5-6,8-12H2
InChIKeyVTMAEKADGCYQFL-UHFFFAOYSA-N
XLogP1.65
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 97413550
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381503
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
[(3R)-oxolan-3-yl]-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97405218
(1-fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131685212
(3,5-difluorophenyl)-[3-(pyridin-2-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
CID 97405121
(3-aminopiperidin-1-yl)-pyridin-2-ylmethanone
CID 61295902
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
1-(cyclopropylmethyl)-3-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054763
[4-(aminomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 21221047
[5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyridin-2-ylmethanone
CID 131669217

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone (CID 97381511) is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCn2nnc(COCC3CC3)c2C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The InChIKey is VTMAEKADGCYQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(14-4-1-2-7-18-14)21-8-3-9-22-16(10-21)15(19-20-22)12-24-11-13-5-6-13/h1-2,4,7,13H,3,5-6,8-12H2.
What are the key properties of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone has a molecular weight of 327.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).