7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C24H20F2N2O2S — CID 26349144

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C24H20F2N2O2S/c1-29-21-12-15(24-27-20-7-2-3-8-22(20)31-24)11-16-13-28(9-10-30-23(16)21)14-17-18(25)5-4-6-19(17)26/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyOTVHJHBMZPMEAD-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.64
Rot. Bonds4

About 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26349144) has the molecular formula C24H20F2N2O2S and a molecular weight of 438.50 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26349144
Molecular FormulaC24H20F2N2O2S
Molecular Weight438.50 g/mol
Exact Mass438.12
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C24H20F2N2O2S/c1-29-21-12-15(24-27-20-7-2-3-8-22(20)31-24)11-16-13-28(9-10-30-23(16)21)14-17-18(25)5-4-6-19(17)26/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyOTVHJHBMZPMEAD-UHFFFAOYSA-N
XLogP5.64
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 26349144) is 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1c(F)cccc1F)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OTVHJHBMZPMEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2S/c1-29-21-12-15(24-27-20-7-2-3-8-22(20)31-24)11-16-13-28(9-10-30-23(16)21)14-17-18(25)5-4-6-19(17)26/h2-8,11-12H,9-10,13-14H2,1H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 438.50 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26349144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).