7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C23H21N3O2S — CID 122180249

IUPAC7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncnc1)C2
InChIInChI=1S/C23H21N3O2S/c1-27-21-9-17(20-14-29-22-5-3-2-4-19(20)22)8-18-13-26(6-7-28-23(18)21)12-16-10-24-15-25-11-16/h2-5,8-11,14-15H,6-7,12-13H2,1H3
InChIKeySRDXYULKCYBMDO-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.76
Rot. Bonds4

About 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180249) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180249
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncnc1)C2
InChIInChI=1S/C23H21N3O2S/c1-27-21-9-17(20-14-29-22-5-3-2-4-19(20)22)8-18-13-26(6-7-28-23(18)21)12-16-10-24-15-25-11-16/h2-5,8-11,14-15H,6-7,12-13H2,1H3
InChIKeySRDXYULKCYBMDO-UHFFFAOYSA-N
XLogP4.76
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.76
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-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180249) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncnc1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SRDXYULKCYBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-27-21-9-17(20-14-29-22-5-3-2-4-19(20)22)8-18-13-26(6-7-28-23(18)21)12-16-10-24-15-25-11-16/h2-5,8-11,14-15H,6-7,12-13H2,1H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 403.51 g/mol, XLogP of 4.76, 4 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-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).