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

C20H30N2O3 — CID 97365329

IUPAC1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one
SMILESCN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-21(2)12-14-24-18-10-9-17-20(18)25-15-13-22(17)19(23)11-8-16-6-4-3-5-7-16/h3-7,17-18,20H,8-15H2,1-2H3/t17-,18+,20+/m0/s1
InChIKeyPLYVVHGUXXKSSE-NLWGTHIKSA-N
MW346.47 g/mol
LogP1.96
Rot. Bonds7

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

1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one (PubChem CID 97365329) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one
PubChem CID97365329
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one
SMILESCN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-21(2)12-14-24-18-10-9-17-20(18)25-15-13-22(17)19(23)11-8-16-6-4-3-5-7-16/h3-7,17-18,20H,8-15H2,1-2H3/t17-,18+,20+/m0/s1
InChIKeyPLYVVHGUXXKSSE-NLWGTHIKSA-N
XLogP1.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one (CID 97365329) is 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one is CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1.
What is the InChIKey of 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one?
The InChIKey is PLYVVHGUXXKSSE-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21(2)12-14-24-18-10-9-17-20(18)25-15-13-22(17)19(23)11-8-16-6-4-3-5-7-16/h3-7,17-18,20H,8-15H2,1-2H3/t17-,18+,20+/m0/s1.
What are the key properties of 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one?
1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 97365329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).