3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine

C21H23N3 — CID 147200197

IUPAC3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(C)ccc1N2
InChIInChI=1S/C21H23N3/c1-14-4-6-18-17(12-14)21(16-8-10-24(3)11-9-16)23-20-13-15(2)5-7-19(20)22-18/h4-8,12-13,22H,9-11H2,1-3H3
InChIKeyCDDYFHPTUHQESK-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.74
Rot. Bonds1

About 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine

3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 147200197) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID147200197
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(C)ccc1N2
InChIInChI=1S/C21H23N3/c1-14-4-6-18-17(12-14)21(16-8-10-24(3)11-9-16)23-20-13-15(2)5-7-19(20)22-18/h4-8,12-13,22H,9-11H2,1-3H3
InChIKeyCDDYFHPTUHQESK-UHFFFAOYSA-N
XLogP4.74
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine (CID 147200197) is 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(C)ccc1N2.
What is the InChIKey of 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is CDDYFHPTUHQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-14-4-6-18-17(12-14)21(16-8-10-24(3)11-9-16)23-20-13-15(2)5-7-19(20)22-18/h4-8,12-13,22H,9-11H2,1-3H3.
What are the key properties of 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 317.44 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 147200197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).