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

C24H22N2O2S — CID 30956824

IUPAC7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2
InChIInChI=1S/C24H22N2O2S/c1-27-22-13-18(21-16-29-23-5-3-2-4-20(21)23)12-19-15-26(10-11-28-24(19)22)14-17-6-8-25-9-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3
InChIKeyNVGURAVNDMDULE-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.37
Rot. Bonds4

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

7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 30956824) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID30956824
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2
InChIInChI=1S/C24H22N2O2S/c1-27-22-13-18(21-16-29-23-5-3-2-4-20(21)23)12-19-15-26(10-11-28-24(19)22)14-17-6-8-25-9-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3
InChIKeyNVGURAVNDMDULE-UHFFFAOYSA-N
XLogP5.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 30956824) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NVGURAVNDMDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-27-22-13-18(21-16-29-23-5-3-2-4-20(21)23)12-19-15-26(10-11-28-24(19)22)14-17-6-8-25-9-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 402.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 30956824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).