(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23N5O2 — CID 70713843

IUPAC(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1nnc3n1CCCCC3)C2
InChIInChI=1S/C16H23N5O2/c1-19-12-7-6-11(15(19)22)9-20(10-12)16(23)14-18-17-13-5-3-2-4-8-21(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyXQSYNQDEPOSJPY-NWDGAFQWSA-N
MW317.39 g/mol
LogP0.70
Rot. Bonds1

About (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70713843) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70713843
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1nnc3n1CCCCC3)C2
InChIInChI=1S/C16H23N5O2/c1-19-12-7-6-11(15(19)22)9-20(10-12)16(23)14-18-17-13-5-3-2-4-8-21(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyXQSYNQDEPOSJPY-NWDGAFQWSA-N
XLogP0.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908
7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77081164
[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 99971887
(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118264
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
4-ethyl-3-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50963552
2-cyclopropyl-1'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154566323
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 135105896

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70713843) is (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1nnc3n1CCCCC3)C2.
What is the InChIKey of (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XQSYNQDEPOSJPY-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-19-12-7-6-11(15(19)22)9-20(10-12)16(23)14-18-17-13-5-3-2-4-8-21(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 317.39 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70713843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).