[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C17H21N5O2 — CID 135091106

IUPAC[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccccc1-n1cncn1)C2
InChIInChI=1S/C17H21N5O2/c1-20-6-13-7-21(14(8-20)10-24-9-13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3/t13-,14-/m0/s1
InChIKeyQSHIOWGOEZSDDI-KBPBESRZSA-N
MW327.39 g/mol
LogP0.67
Rot. Bonds2

About [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 135091106) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID135091106
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccccc1-n1cncn1)C2
InChIInChI=1S/C17H21N5O2/c1-20-6-13-7-21(14(8-20)10-24-9-13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3/t13-,14-/m0/s1
InChIKeyQSHIOWGOEZSDDI-KBPBESRZSA-N
XLogP0.67
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 162635585
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 135090278
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137038
[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137037
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 155492549
6-methyl-4-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]-1H-quinolin-2-one
CID 135107759

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 135091106) is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccccc1-n1cncn1)C2.
What is the InChIKey of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is QSHIOWGOEZSDDI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-20-6-13-7-21(14(8-20)10-24-9-13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 327.39 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 135091106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).