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

C24H27FN2O3 — CID 134806535

IUPAC4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C(CCc1ccccc1)N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C24H27FN2O3/c25-21-9-5-4-8-19(21)16-27-14-15-30-22-12-13-26(17-20(22)24(27)29)23(28)11-10-18-6-2-1-3-7-18/h1-9,20,22H,10-17H2
InChIKeyJAHVWVPJIRLYMQ-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.03
Rot. Bonds5

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

4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (PubChem CID 134806535) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134806535
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESO=C(CCc1ccccc1)N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C24H27FN2O3/c25-21-9-5-4-8-19(21)16-27-14-15-30-22-12-13-26(17-20(22)24(27)29)23(28)11-10-18-6-2-1-3-7-18/h1-9,20,22H,10-17H2
InChIKeyJAHVWVPJIRLYMQ-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-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-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 45169359
N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxo-3-piperidinecarboxamide
CID 45238009
1-[2-(4-Fluorophenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 46041491
1-Benzyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-6-ol
CID 72924160
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
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(4-fluorophenyl)ethanone
CID 97511367
1-(4-Fluorobenzoyl)-4-[(morpholin-4-YL)methyl]azepane
CID 124042405
(2-Fluorophenyl)-[4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 124042407
1-(3-Fluorobenzoyl)-4-[(morpholin-4-YL)methyl]azepane
CID 124042408
[1-[[3-(2,4-Difluorophenyl)phenyl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134801556

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The IUPAC name of 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) is 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is O=C(CCc1ccccc1)N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The InChIKey is JAHVWVPJIRLYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-21-9-5-4-8-19(21)16-27-14-15-30-22-12-13-26(17-20(22)24(27)29)23(28)11-10-18-6-2-1-3-7-18/h1-9,20,22H,10-17H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one has a molecular weight of 410.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).