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

C23H26F2N2O2 — CID 134808263

IUPAC7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3cc(F)ccc3F)CCC2OCCN1CCc1ccccc1
InChIInChI=1S/C23H26F2N2O2/c24-19-6-7-21(25)18(14-19)15-26-10-9-22-20(16-26)23(28)27(12-13-29-22)11-8-17-4-2-1-3-5-17/h1-7,14,20,22H,8-13,15-16H2
InChIKeyFGHWGADMWPNASP-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.26
Rot. Bonds5

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

7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (PubChem CID 134808263) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134808263
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C1C2CN(Cc3cc(F)ccc3F)CCC2OCCN1CCc1ccccc1
InChIInChI=1S/C23H26F2N2O2/c24-19-6-7-21(25)18(14-19)15-26-10-9-22-20(16-26)23(28)27(12-13-29-22)11-8-17-4-2-1-3-5-17/h1-7,14,20,22H,8-13,15-16H2
InChIKeyFGHWGADMWPNASP-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-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

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
1-(2-Benzyl-6-oxa-2,9-diazaspiro[3.6]decan-9-yl)-2-(4-fluorophenyl)ethanone
CID 134805776
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-(1,4-Oxazepan-4-yl)-2-[1-(2-phenylethyl)piperidin-4-yl]ethanone
CID 92634114
[1-[[3-(2,4-Difluorophenyl)phenyl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134801556
1-[[3-(2,4-difluorophenyl)phenyl]methyl]-N-(2-ethoxyethyl)piperidine-3-carboxamide
CID 134802699
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 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The IUPAC name of 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (CID 134808263) is 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is O=C1C2CN(Cc3cc(F)ccc3F)CCC2OCCN1CCc1ccccc1.
What is the InChIKey of 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The InChIKey is FGHWGADMWPNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c24-19-6-7-21(25)18(14-19)15-26-10-9-22-20(16-26)23(28)27(12-13-29-22)11-8-17-4-2-1-3-5-17/h1-7,14,20,22H,8-13,15-16H2.
What are the key properties of 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one has a molecular weight of 400.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134808263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).