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

C21H19ClF3N3O — CID 142405827

IUPAC3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
SMILESC[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C
InChIInChI=1S/C21H19ClF3N3O/c1-12-9-13(7-8-28(12)2)20-16-11-15(29-21(23,24)25)4-6-17(16)26-18-5-3-14(22)10-19(18)27-20/h3-6,9-12,26H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyCQQHORALNAXNNO-LBPRGKRZSA-N
MW421.85 g/mol
LogP6.07
Rot. Bonds2

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

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 142405827) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
PubChem CID142405827
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
SMILESC[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C
InChIInChI=1S/C21H19ClF3N3O/c1-12-9-13(7-8-28(12)2)20-16-11-15(29-21(23,24)25)4-6-17(16)26-18-5-3-14(22)10-19(18)27-20/h3-6,9-12,26H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyCQQHORALNAXNNO-LBPRGKRZSA-N
XLogP6.07
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 56.07
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-(trifluoromethoxy)-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-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine (CID 142405827) is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine is C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C.
What is the InChIKey of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is CQQHORALNAXNNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-12-9-13(7-8-28(12)2)20-16-11-15(29-21(23,24)25)4-6-17(16)26-18-5-3-14(22)10-19(18)27-20/h3-6,9-12,26H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 421.85 g/mol, XLogP of 6.07, 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-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 142405827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).