[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone

C18H25FN2O3 — CID 97365326

IUPAC[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone
SMILESCN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccc1F
InChIInChI=1S/C18H25FN2O3/c1-20(2)9-11-23-16-8-7-15-17(16)24-12-10-21(15)18(22)13-5-3-4-6-14(13)19/h3-6,15-17H,7-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyLPLJRWDHDGPNCB-GVDBMIGSSA-N
MW336.41 g/mol
LogP1.78
Rot. Bonds5

About [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone

[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone (PubChem CID 97365326) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone
PubChem CID97365326
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone
SMILESCN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccc1F
InChIInChI=1S/C18H25FN2O3/c1-20(2)9-11-23-16-8-7-15-17(16)24-12-10-21(15)18(22)13-5-3-4-6-14(13)19/h3-6,15-17H,7-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyLPLJRWDHDGPNCB-GVDBMIGSSA-N
XLogP1.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone (CID 97365326) is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone is CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccc1F.
What is the InChIKey of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone?
The InChIKey is LPLJRWDHDGPNCB-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-20(2)9-11-23-16-8-7-15-17(16)24-12-10-21(15)18(22)13-5-3-4-6-14(13)19/h3-6,15-17H,7-12H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone?
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone has a molecular weight of 336.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 97365326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).