(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one

C17H16FNO4 — CID 143455776

IUPAC(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one
SMILESCOc1cccc([C@H]2OCC(=O)Nc3cc(F)ccc32)c1OC
InChIInChI=1S/C17H16FNO4/c1-21-14-5-3-4-12(17(14)22-2)16-11-7-6-10(18)8-13(11)19-15(20)9-23-16/h3-8,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyWGFMTJFIYRCMNH-INIZCTEOSA-N
MW317.32 g/mol
LogP2.90
Rot. Bonds3

About (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one

(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one (PubChem CID 143455776) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one
PubChem CID143455776
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one
SMILESCOc1cccc([C@H]2OCC(=O)Nc3cc(F)ccc32)c1OC
InChIInChI=1S/C17H16FNO4/c1-21-14-5-3-4-12(17(14)22-2)16-11-7-6-10(18)8-13(11)19-15(20)9-23-16/h3-8,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyWGFMTJFIYRCMNH-INIZCTEOSA-N
XLogP2.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one 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

(4S)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydrocyclopenta[g]quinolin-2-one
CID 707503
(4S)-7-fluoro-2-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 25496338
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717
(9S)-9-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879316
(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455668
N-(4,5-dimethoxy-2-methylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46698498
5-(2,3-dimethoxyphenyl)pyrazolidin-3-one
CID 4054499
4-(2,3-dimethoxyphenyl)pyrrolidin-2-one
CID 66106301
4-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 6462277
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
(4S)-7-fluoro-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 29434660

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one?
The IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one (CID 143455776) is (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one.
What is the SMILES notation for (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one?
The canonical SMILES for (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one is COc1cccc([C@H]2OCC(=O)Nc3cc(F)ccc32)c1OC.
What is the InChIKey of (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one?
The InChIKey is WGFMTJFIYRCMNH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-21-14-5-3-4-12(17(14)22-2)16-11-7-6-10(18)8-13(11)19-15(20)9-23-16/h3-8,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one?
(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one has a molecular weight of 317.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one is sourced from PubChem (CID 143455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).