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

C21H22ClN3 — CID 162655154

IUPAC8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3/c1-13-4-6-19-20(10-13)24-21(15-8-9-25(3)14(2)11-15)17-12-16(22)5-7-18(17)23-19/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyBVWADVPUSLVRJC-AWEZNQCLSA-N
MW351.88 g/mol
LogP5.48
Rot. Bonds1

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

8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 162655154) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID162655154
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3/c1-13-4-6-19-20(10-13)24-21(15-8-9-25(3)14(2)11-15)17-12-16(22)5-7-18(17)23-19/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyBVWADVPUSLVRJC-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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Related Compounds

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

What is the IUPAC name of 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine (CID 162655154) is 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2.
What is the InChIKey of 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is BVWADVPUSLVRJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-13-4-6-19-20(10-13)24-21(15-8-9-25(3)14(2)11-15)17-12-16(22)5-7-18(17)23-19/h4-7,10-12,14,23H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine?
8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-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 8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162655154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).