[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone

C23H17FN2O3S — CID 56712518

IUPAC[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C23H17FN2O3S/c24-17-5-3-4-14(11-17)23(28)26-8-9-29-21-16(13-26)10-15(12-19(21)27)22-25-18-6-1-2-7-20(18)30-22/h1-7,10-12,27H,8-9,13H2
InChIKeyGUIDVBIRUNVELD-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.84
Rot. Bonds2

About [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone

[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone (PubChem CID 56712518) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
PubChem CID56712518
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C23H17FN2O3S/c24-17-5-3-4-14(11-17)23(28)26-8-9-29-21-16(13-26)10-15(12-19(21)27)22-25-18-6-1-2-7-20(18)30-22/h1-7,10-12,27H,8-9,13H2
InChIKeyGUIDVBIRUNVELD-UHFFFAOYSA-N
XLogP4.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone 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

5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795
(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
CID 154884846
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
CID 154885955
7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26321870

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone (CID 56712518) is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone?
The InChIKey is GUIDVBIRUNVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c24-17-5-3-4-14(11-17)23(28)26-8-9-29-21-16(13-26)10-15(12-19(21)27)22-25-18-6-1-2-7-20(18)30-22/h1-7,10-12,27H,8-9,13H2.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone?
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone has a molecular weight of 420.47 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 56712518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).