3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

C20H21FN2O4 — CID 91910067

IUPAC3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCOc1ccc(C(=O)N2CCOc3ccc(CCC(N)=O)cc3C2)cc1F
InChIInChI=1S/C20H21FN2O4/c1-26-18-6-4-14(11-16(18)21)20(25)23-8-9-27-17-5-2-13(3-7-19(22)24)10-15(17)12-23/h2,4-6,10-11H,3,7-9,12H2,1H3,(H2,22,24)
InChIKeyUQBFGOAVFGFHDZ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.29
Rot. Bonds5

About 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (PubChem CID 91910067) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
PubChem CID91910067
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCOc1ccc(C(=O)N2CCOc3ccc(CCC(N)=O)cc3C2)cc1F
InChIInChI=1S/C20H21FN2O4/c1-26-18-6-4-14(11-16(18)21)20(25)23-8-9-27-17-5-2-13(3-7-19(22)24)10-15(17)12-23/h2,4-6,10-11H,3,7-9,12H2,1H3,(H2,22,24)
InChIKeyUQBFGOAVFGFHDZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide 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

7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
1-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804234
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The IUPAC name of 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (CID 91910067) is 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.
What is the SMILES notation for 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The canonical SMILES for 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is COc1ccc(C(=O)N2CCOc3ccc(CCC(N)=O)cc3C2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The InChIKey is UQBFGOAVFGFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-26-18-6-4-14(11-16(18)21)20(25)23-8-9-27-17-5-2-13(3-7-19(22)24)10-15(17)12-23/h2,4-6,10-11H,3,7-9,12H2,1H3,(H2,22,24).
What are the key properties of 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide has a molecular weight of 372.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is sourced from PubChem (CID 91910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).