4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

C22H24F2N2O2 — CID 134807198

IUPAC4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3ccc(F)cc3F)CCC2OCCN1Cc1ccccc1
InChIInChI=1S/C22H24F2N2O2/c23-18-7-6-17(20(24)12-18)14-25-9-8-21-19(15-25)22(27)26(10-11-28-21)13-16-4-2-1-3-5-16/h1-7,12,19,21H,8-11,13-15H2
InChIKeyLPAOBPUFHQQIFJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.21
Rot. Bonds4

About 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (PubChem CID 134807198) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134807198
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3ccc(F)cc3F)CCC2OCCN1Cc1ccccc1
InChIInChI=1S/C22H24F2N2O2/c23-18-7-6-17(20(24)12-18)14-25-9-8-21-19(15-25)22(27)26(10-11-28-21)13-16-4-2-1-3-5-16/h1-7,12,19,21H,8-11,13-15H2
InChIKeyLPAOBPUFHQQIFJ-UHFFFAOYSA-N
XLogP3.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

Azepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 2932344
1-(3-Fluorobenzyl)-5-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-2-piperidinone
CID 24790303
5-(4-Morpholinylcarbonyl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24793024
1-(2-Fluorobenzyl)-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-piperidinone
CID 24818968
N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxo-3-piperidinecarboxamide
CID 45238009
1-(2,3-Difluorobenzyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone
CID 45244753
[1-[[3-(2,4-Difluorophenyl)phenyl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134801556
CID 134805913
CID 134805913
(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806184
CID 134806220
CID 134806220
7-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806523
4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806535

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The IUPAC name of 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) is 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is O=C1C2CN(Cc3ccc(F)cc3F)CCC2OCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The InChIKey is LPAOBPUFHQQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-18-7-6-17(20(24)12-18)14-25-9-8-21-19(15-25)22(27)26(10-11-28-21)13-16-4-2-1-3-5-16/h1-7,12,19,21H,8-11,13-15H2.
What are the key properties of 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one has a molecular weight of 386.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).