(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide

C18H24FN3O3 — CID 125220285

IUPAC(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1
InChIInChI=1S/C18H24FN3O3/c1-20(2)18(24)22-7-6-15-16(12-22)25-9-8-21(17(15)23)11-13-4-3-5-14(19)10-13/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWOMKBFHXHANFSR-HOTGVXAUSA-N
MW349.41 g/mol
LogP1.56
Rot. Bonds2

About (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide

(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide (PubChem CID 125220285) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

Compound Name(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide
PubChem CID125220285
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1
InChIInChI=1S/C18H24FN3O3/c1-20(2)18(24)22-7-6-15-16(12-22)25-9-8-21(17(15)23)11-13-4-3-5-14(19)10-13/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWOMKBFHXHANFSR-HOTGVXAUSA-N
XLogP1.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134807198
US10421750, Example 27
CID 129053741
US10421750, Example 29
CID 129053743
US10421750, Example 30
CID 129053771
US10421750, Example 28
CID 129053831
US10689398, Example 63
CID 129053850
US10689398, Example 72
CID 129070036
(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97403371
(5aR,9aS)-N-benzyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511311
(5aR,9aS)-N-benzyl-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511322
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511332
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(3-fluorophenyl)ethanone
CID 97511355

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The IUPAC name of (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide (CID 125220285) is (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide.
What is the SMILES notation for (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The canonical SMILES for (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide is CN(C)C(=O)N1CC[C@@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1.
What is the InChIKey of (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide?
The InChIKey is WOMKBFHXHANFSR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-20(2)18(24)22-7-6-15-16(12-22)25-9-8-21(17(15)23)11-13-4-3-5-14(19)10-13/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide?
(5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-4-[(3-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 125220285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).