11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine

C20H17N3O — CID 70829365

IUPAC11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2N=Nc2ccccc21
InChIInChI=1S/C20H17N3O/c1-14-11-12-19(20(13-14)24-2)23-17-9-5-3-7-15(17)21-22-16-8-4-6-10-18(16)23/h3-13H,1-2H3
InChIKeyVDMCGKDHABQGPG-UHFFFAOYSA-N
MW315.38 g/mol
LogP6.20
Rot. Bonds2

About 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine

11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine (PubChem CID 70829365) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine
PubChem CID70829365
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2N=Nc2ccccc21
InChIInChI=1S/C20H17N3O/c1-14-11-12-19(20(13-14)24-2)23-17-9-5-3-7-15(17)21-22-16-8-4-6-10-18(16)23/h3-13H,1-2H3
InChIKeyVDMCGKDHABQGPG-UHFFFAOYSA-N
XLogP6.20
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.38
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine?
The IUPAC name of 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine (CID 70829365) is 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine.
What is the SMILES notation for 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine?
The canonical SMILES for 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine is COc1cc(C)ccc1N1c2ccccc2N=Nc2ccccc21.
What is the InChIKey of 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine?
The InChIKey is VDMCGKDHABQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-14-11-12-19(20(13-14)24-2)23-17-9-5-3-7-15(17)21-22-16-8-4-6-10-18(16)23/h3-13H,1-2H3.
What are the key properties of 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine?
11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine has a molecular weight of 315.38 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine is sourced from PubChem (CID 70829365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).