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

C22H24ClN3 — CID 142405815

IUPAC3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
SMILESCCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C22H24ClN3/c1-4-15-5-7-19-18(12-15)22(16-9-10-26(3)14(2)11-16)25-21-13-17(23)6-8-20(21)24-19/h5-8,11-14,24H,4,9-10H2,1-3H3/t14-/m0/s1
InChIKeyVSQDOVCYPJDCLP-AWEZNQCLSA-N
MW365.91 g/mol
LogP5.73
Rot. Bonds2

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

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 142405815) has the molecular formula C22H24ClN3 and a molecular weight of 365.91 g/mol. Its IUPAC name is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID142405815
Molecular FormulaC22H24ClN3
Molecular Weight365.91 g/mol
Exact Mass365.17
IUPAC Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
SMILESCCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C22H24ClN3/c1-4-15-5-7-19-18(12-15)22(16-9-10-26(3)14(2)11-16)25-21-13-17(23)6-8-20(21)24-19/h5-8,11-14,24H,4,9-10H2,1-3H3/t14-/m0/s1
InChIKeyVSQDOVCYPJDCLP-AWEZNQCLSA-N
XLogP5.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.91
LogP ≤ 55.73
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-ethyl-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-ethyl-11H-benzo[b][1,4]benzodiazepine (CID 142405815) is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-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-ethyl-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-ethyl-11H-benzo[b][1,4]benzodiazepine is CCc1ccc2c(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-ethyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is VSQDOVCYPJDCLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClN3/c1-4-15-5-7-19-18(12-15)22(16-9-10-26(3)14(2)11-16)25-21-13-17(23)6-8-20(21)24-19/h5-8,11-14,24H,4,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 365.91 g/mol, XLogP of 5.73, 2 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-ethyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 142405815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).