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7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H24N2O3S — CID 122180250

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1OC)C2
InChIInChI=1S/C25H24N2O3S/c1-28-22-13-18(21-16-31-23-8-4-3-7-20(21)23)12-19-15-27(10-11-30-24(19)22)14-17-6-5-9-26-25(17)29-2/h3-9,12-13,16H,10-11,14-15H2,1-2H3
InChIKeyMBSBUVVEHDMAAL-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.38
Rot. Bonds5

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

7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180250) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180250
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1OC)C2
InChIInChI=1S/C25H24N2O3S/c1-28-22-13-18(21-16-31-23-8-4-3-7-20(21)23)12-19-15-27(10-11-30-24(19)22)14-17-6-5-9-26-25(17)29-2/h3-9,12-13,16H,10-11,14-15H2,1-2H3
InChIKeyMBSBUVVEHDMAAL-UHFFFAOYSA-N
XLogP5.38
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180250) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1OC)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MBSBUVVEHDMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-28-22-13-18(21-16-31-23-8-4-3-7-20(21)23)12-19-15-27(10-11-30-24(19)22)14-17-6-5-9-26-25(17)29-2/h3-9,12-13,16H,10-11,14-15H2,1-2H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 432.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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