7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H17N3O2S — CID 56709375

IUPAC7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2csc3ccccc23)cc2c1OCCN(c1ccncn1)C2
InChIInChI=1S/C21H17N3O2S/c25-18-10-14(17-12-27-19-4-2-1-3-16(17)19)9-15-11-24(7-8-26-21(15)18)20-5-6-22-13-23-20/h1-6,9-10,12-13,25H,7-8,11H2
InChIKeyKEBXVPFBKANDNS-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.46
Rot. Bonds2

About 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56709375) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56709375
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2csc3ccccc23)cc2c1OCCN(c1ccncn1)C2
InChIInChI=1S/C21H17N3O2S/c25-18-10-14(17-12-27-19-4-2-1-3-16(17)19)9-15-11-24(7-8-26-21(15)18)20-5-6-22-13-23-20/h1-6,9-10,12-13,25H,7-8,11H2
InChIKeyKEBXVPFBKANDNS-UHFFFAOYSA-N
XLogP4.46
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
CID 56716228
5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one
CID 56756236
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56705227
4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
CID 154892317
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56754538
1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
CID 26323507
4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742765
4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708295
7-pyridin-3-yl-4-quinolin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742329

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56709375) is 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2csc3ccccc23)cc2c1OCCN(c1ccncn1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is KEBXVPFBKANDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-18-10-14(17-12-27-19-4-2-1-3-16(17)19)9-15-11-24(7-8-26-21(15)18)20-5-6-22-13-23-20/h1-6,9-10,12-13,25H,7-8,11H2.
What are the key properties of 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 375.45 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56709375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).