(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C17H26N4O6 — CID 157014637

IUPAC(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCc1nonc1OCCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCO)[C@@H]2C1
InChIInChI=1S/C17H26N4O6/c1-11-17(20-27-19-11)26-8-5-18-16(24)12-2-3-14-13(10-12)21(6-9-25-14)15(23)4-7-22/h12-14,22H,2-10H2,1H3,(H,18,24)/t12-,13+,14+/m0/s1
InChIKeyOOLDEWATUPVYOY-BFHYXJOUSA-N
MW382.42 g/mol
LogP-0.35
Rot. Bonds7

About (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 157014637) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID157014637
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Name(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCc1nonc1OCCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCO)[C@@H]2C1
InChIInChI=1S/C17H26N4O6/c1-11-17(20-27-19-11)26-8-5-18-16(24)12-2-3-14-13(10-12)21(6-9-25-14)15(23)4-7-22/h12-14,22H,2-10H2,1H3,(H,18,24)/t12-,13+,14+/m0/s1
InChIKeyOOLDEWATUPVYOY-BFHYXJOUSA-N
XLogP-0.35
TPSA127.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 157014637) is (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is Cc1nonc1OCCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCO)[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is OOLDEWATUPVYOY-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-11-17(20-27-19-11)26-8-5-18-16(24)12-2-3-14-13(10-12)21(6-9-25-14)15(23)4-7-22/h12-14,22H,2-10H2,1H3,(H,18,24)/t12-,13+,14+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 382.42 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-(3-hydroxypropanoyl)-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 157014637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).