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

C24H23N3O2 — CID 122180275

IUPAC7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H23N3O2/c1-28-23-12-18(21-14-26-22-7-3-2-6-20(21)22)11-19-16-27(9-10-29-24(19)23)15-17-5-4-8-25-13-17/h2-8,11-14,26H,9-10,15-16H2,1H3
InChIKeyWGTCWVZDNCKLGM-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.63
Rot. Bonds4

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

7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180275) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180275
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H23N3O2/c1-28-23-12-18(21-14-26-22-7-3-2-6-20(21)22)11-19-16-27(9-10-29-24(19)23)15-17-5-4-8-25-13-17/h2-8,11-14,26H,9-10,15-16H2,1H3
InChIKeyWGTCWVZDNCKLGM-UHFFFAOYSA-N
XLogP4.63
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180275) is 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WGTCWVZDNCKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-28-23-12-18(21-14-26-22-7-3-2-6-20(21)22)11-19-16-27(9-10-29-24(19)23)15-17-5-4-8-25-13-17/h2-8,11-14,26H,9-10,15-16H2,1H3.
What are the key properties of 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 385.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).