[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C17H21N5O2 — CID 131685313

IUPAC[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCCn2c(nnc2Cn2cccc2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-12-10-24-11-13(12)16)21-6-3-7-22-14(18-19-15(22)9-21)8-20-4-1-2-5-20/h1-2,4-5,12-13,16H,3,6-11H2/t12-,13+,16?
InChIKeyCXNBAMPDZIUSAX-OCZCAGDBSA-N
MW327.39 g/mol
LogP0.75
Rot. Bonds3

About [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 131685313) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID131685313
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CCCn2c(nnc2Cn2cccc2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-12-10-24-11-13(12)16)21-6-3-7-22-14(18-19-15(22)9-21)8-20-4-1-2-5-20/h1-2,4-5,12-13,16H,3,6-11H2/t12-,13+,16?
InChIKeyCXNBAMPDZIUSAX-OCZCAGDBSA-N
XLogP0.75
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone with MolForge

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Related Compounds

[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131685234
[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
CID 131697357
8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
cyclopent-3-en-1-yl-[3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 134072035
4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746506
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 136583837
1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 97413618
4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155857492
[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131689721
(4-ethylphenyl)-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857318
1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131696622
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 107078225

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 131685313) is [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is O=C(C1[C@H]2COC[C@@H]12)N1CCCn2c(nnc2Cn2cccc2)C1.
What is the InChIKey of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is CXNBAMPDZIUSAX-OCZCAGDBSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(16-12-10-24-11-13(12)16)21-6-3-7-22-14(18-19-15(22)9-21)8-20-4-1-2-5-20/h1-2,4-5,12-13,16H,3,6-11H2/t12-,13+,16?.
What are the key properties of [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 327.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).