[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone

C16H27N5O2 — CID 124801162

IUPAC[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone
SMILESCN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]21
InChIInChI=1S/C16H27N5O2/c1-19(2)9-10-20-11-12-23-15-5-8-21(7-4-14(15)20)16(22)13-3-6-17-18-13/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyBCMPYLDEQWLUQO-CABCVRRESA-N
MW321.42 g/mol
LogP0.28
Rot. Bonds4

About [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone

[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 124801162) has the molecular formula C16H27N5O2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID124801162
Molecular FormulaC16H27N5O2
Molecular Weight321.42 g/mol
Exact Mass321.22
IUPAC Name[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone
SMILESCN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]21
InChIInChI=1S/C16H27N5O2/c1-19(2)9-10-20-11-12-23-15-5-8-21(7-4-14(15)20)16(22)13-3-6-17-18-13/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyBCMPYLDEQWLUQO-CABCVRRESA-N
XLogP0.28
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(4aR,9aR)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 124803603
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-(1H-pyrrol-2-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869859
[2-(1-aminoethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81485136
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006
N,N-dimethyl-2-[7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanamine
CID 131660761
1-[2-(dimethylamino)ethyl]-9-(1H-pyrazole-5-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131688792
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131684150
[2-(hydroxymethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81208376
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119544034
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81209890

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone (CID 124801162) is [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone is CN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]21.
What is the InChIKey of [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is BCMPYLDEQWLUQO-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O2/c1-19(2)9-10-20-11-12-23-15-5-8-21(7-4-14(15)20)16(22)13-3-6-17-18-13/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,17,18)/t14-,15+/m1/s1.
What are the key properties of [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone?
[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 124801162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).