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

C21H22ClN3 — CID 142405825

IUPAC3-chloro-6-[(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)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3/c1-13-4-6-18-17(10-13)21(15-8-9-25(3)14(2)11-15)24-20-12-16(22)5-7-19(20)23-18/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyGZPZODMRVSFNMX-AWEZNQCLSA-N
MW351.88 g/mol
LogP5.48
Rot. Bonds1

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

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 142405825) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID142405825
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name3-chloro-6-[(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)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3/c1-13-4-6-18-17(10-13)21(15-8-9-25(3)14(2)11-15)24-20-12-16(22)5-7-19(20)23-18/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyGZPZODMRVSFNMX-AWEZNQCLSA-N
XLogP5.48
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine (CID 142405825) is 3-chloro-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 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-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)=Nc1cc(Cl)ccc1N2.
What is the InChIKey of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is GZPZODMRVSFNMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-13-4-6-18-17(10-13)21(15-8-9-25(3)14(2)11-15)24-20-12-16(22)5-7-19(20)23-18/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine?
3-chloro-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 351.88 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 142405825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).