[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone

C16H17F4NO3 — CID 124840951

IUPAC[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3c(F)c(F)cc(F)c3F)[C@H]2C1
InChIInChI=1S/C16H17F4NO3/c1-23-8-2-3-12-11(6-8)21(4-5-24-12)16(22)13-14(19)9(17)7-10(18)15(13)20/h7-8,11-12H,2-6H2,1H3/t8-,11+,12+/m1/s1
InChIKeyRORJGJLKTWGPKT-ZHAHWJHGSA-N
MW347.31 g/mol
LogP2.65
Rot. Bonds2

About [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone

[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone (PubChem CID 124840951) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
PubChem CID124840951
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3c(F)c(F)cc(F)c3F)[C@H]2C1
InChIInChI=1S/C16H17F4NO3/c1-23-8-2-3-12-11(6-8)21(4-5-24-12)16(22)13-14(19)9(17)7-10(18)15(13)20/h7-8,11-12H,2-6H2,1H3/t8-,11+,12+/m1/s1
InChIKeyRORJGJLKTWGPKT-ZHAHWJHGSA-N
XLogP2.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone 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 [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone?
The IUPAC name of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone (CID 124840951) is [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone.
What is the SMILES notation for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone?
The canonical SMILES for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone is CO[C@@H]1CC[C@@H]2OCCN(C(=O)c3c(F)c(F)cc(F)c3F)[C@H]2C1.
What is the InChIKey of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone?
The InChIKey is RORJGJLKTWGPKT-ZHAHWJHGSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-23-8-2-3-12-11(6-8)21(4-5-24-12)16(22)13-14(19)9(17)7-10(18)15(13)20/h7-8,11-12H,2-6H2,1H3/t8-,11+,12+/m1/s1.
What are the key properties of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone?
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone has a molecular weight of 347.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone is sourced from PubChem (CID 124840951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).