3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide

C16H20Cl2N2O2 — CID 96549635

IUPAC3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
SMILESO=C(CCN1CCO[C@H]2CCC[C@@H]21)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H20Cl2N2O2/c17-11-3-1-4-12(18)16(11)19-15(21)7-8-20-9-10-22-14-6-2-5-13(14)20/h1,3-4,13-14H,2,5-10H2,(H,19,21)/t13-,14-/m0/s1
InChIKeyQBNJXXSBQIQISL-KBPBESRZSA-N
MW343.25 g/mol
LogP3.58
Rot. Bonds4

About 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide

3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 96549635) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID96549635
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
SMILESO=C(CCN1CCO[C@H]2CCC[C@@H]21)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H20Cl2N2O2/c17-11-3-1-4-12(18)16(11)19-15(21)7-8-20-9-10-22-14-6-2-5-13(14)20/h1,3-4,13-14H,2,5-10H2,(H,19,21)/t13-,14-/m0/s1
InChIKeyQBNJXXSBQIQISL-KBPBESRZSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide (CID 96549635) is 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide is O=C(CCN1CCO[C@H]2CCC[C@@H]21)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is QBNJXXSBQIQISL-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c17-11-3-1-4-12(18)16(11)19-15(21)7-8-20-9-10-22-14-6-2-5-13(14)20/h1,3-4,13-14H,2,5-10H2,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide?
3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 343.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 96549635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).