[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C17H27N5O2 — CID 124697618

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)nnn1C1CCNCC1
InChIInChI=1S/C17H27N5O2/c1-12-16(19-20-22(12)13-6-8-18-9-7-13)17(23)21-10-11-24-15-5-3-2-4-14(15)21/h13-15,18H,2-11H2,1H3/t14-,15+/m0/s1
InChIKeyAWJBIOXJLYZQSU-LSDHHAIUSA-N
MW333.44 g/mol
LogP1.29
Rot. Bonds2

About [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 124697618) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID124697618
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)nnn1C1CCNCC1
InChIInChI=1S/C17H27N5O2/c1-12-16(19-20-22(12)13-6-8-18-9-7-13)17(23)21-10-11-24-15-5-3-2-4-14(15)21/h13-15,18H,2-11H2,1H3/t14-,15+/m0/s1
InChIKeyAWJBIOXJLYZQSU-LSDHHAIUSA-N
XLogP1.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 119721579
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 124701146
N-cyclopentyl-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119722097
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697610
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119860038
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124698009
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 119721741
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 124697618) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)nnn1C1CCNCC1.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is AWJBIOXJLYZQSU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12-16(19-20-22(12)13-6-8-18-9-7-13)17(23)21-10-11-24-15-5-3-2-4-14(15)21/h13-15,18H,2-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 333.44 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 124697618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).