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

C21H23N3 — CID 162672733

IUPAC6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIInChI=1S/C21H23N3/c1-14-8-9-18-17(12-14)21(16-10-11-24(3)15(2)13-16)23-20-7-5-4-6-19(20)22-18/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyAFKGLNWCCRQRMJ-HNNXBMFYSA-N
MW317.44 g/mol
LogP4.82
Rot. Bonds1

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

6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 162672733) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID162672733
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIInChI=1S/C21H23N3/c1-14-8-9-18-17(12-14)21(16-10-11-24(3)15(2)13-16)23-20-7-5-4-6-19(20)22-18/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyAFKGLNWCCRQRMJ-HNNXBMFYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine (CID 162672733) is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2.
What is the InChIKey of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is AFKGLNWCCRQRMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3/c1-14-8-9-18-17(12-14)21(16-10-11-24(3)15(2)13-16)23-20-7-5-4-6-19(20)22-18/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 317.44 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162672733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).