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

C21H22ClN3O — CID 142405818

IUPAC3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine
SMILESCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3O/c1-13-10-14(8-9-25(13)2)21-17-12-16(26-3)5-7-18(17)23-19-6-4-15(22)11-20(19)24-21/h4-7,10-13,23H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyZWNNGKIBLRYSNC-ZDUSSCGKSA-N
MW367.88 g/mol
LogP5.18
Rot. Bonds2

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

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine (PubChem CID 142405818) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine
PubChem CID142405818
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine
SMILESCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C21H22ClN3O/c1-13-10-14(8-9-25(13)2)21-17-12-16(26-3)5-7-18(17)23-19-6-4-15(22)11-20(19)24-21/h4-7,10-13,23H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyZWNNGKIBLRYSNC-ZDUSSCGKSA-N
XLogP5.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methoxy-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-methoxy-11H-benzo[b][1,4]benzodiazepine (CID 142405818) is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-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-methoxy-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-methoxy-11H-benzo[b][1,4]benzodiazepine is COc1ccc2c(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-methoxy-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is ZWNNGKIBLRYSNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-13-10-14(8-9-25(13)2)21-17-12-16(26-3)5-7-18(17)23-19-6-4-15(22)11-20(19)24-21/h4-7,10-13,23H,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 367.88 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxy-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 142405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).