2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine

C27H21NO — CID 86185795

IUPAC2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine
SMILESCOc1ccc2c(c1)-c1cccc(-c3ccccc3)c1CN=C2c1ccccc1
InChIInChI=1S/C27H21NO/c1-29-21-15-16-24-25(17-21)23-14-8-13-22(19-9-4-2-5-10-19)26(23)18-28-27(24)20-11-6-3-7-12-20/h2-17H,18H2,1H3
InChIKeyHXMLEMILWZMVPK-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.38
Rot. Bonds3

About 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine

2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine (PubChem CID 86185795) has the molecular formula C27H21NO and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine.

Molecular Properties

Compound Name2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine
PubChem CID86185795
Molecular FormulaC27H21NO
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine
SMILESCOc1ccc2c(c1)-c1cccc(-c3ccccc3)c1CN=C2c1ccccc1
InChIInChI=1S/C27H21NO/c1-29-21-15-16-24-25(17-21)23-14-8-13-22(19-9-4-2-5-10-19)26(23)18-28-27(24)20-11-6-3-7-12-20/h2-17H,18H2,1H3
InChIKeyHXMLEMILWZMVPK-UHFFFAOYSA-N
XLogP6.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine?
The IUPAC name of 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine (CID 86185795) is 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine.
What is the SMILES notation for 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine?
The canonical SMILES for 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine is COc1ccc2c(c1)-c1cccc(-c3ccccc3)c1CN=C2c1ccccc1.
What is the InChIKey of 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine?
The InChIKey is HXMLEMILWZMVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO/c1-29-21-15-16-24-25(17-21)23-14-8-13-22(19-9-4-2-5-10-19)26(23)18-28-27(24)20-11-6-3-7-12-20/h2-17H,18H2,1H3.
What are the key properties of 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine?
2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine has a molecular weight of 375.47 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5,8-diphenyl-7H-benzo[d][2]benzazepine is sourced from PubChem (CID 86185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).