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

C22H22F3N3O — CID 162676091

IUPAC6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(OC(F)(F)F)ccc1N2
InChIInChI=1S/C22H22F3N3O/c1-13-4-6-19-20(10-13)27-21(15-8-9-28(3)14(2)11-15)17-12-16(29-22(23,24)25)5-7-18(17)26-19/h4-7,10-12,14,26H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyOEFDEEXEDSBTQR-AWEZNQCLSA-N
MW401.43 g/mol
LogP5.72
Rot. Bonds2

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

6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 162676091) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
PubChem CID162676091
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(OC(F)(F)F)ccc1N2
InChIInChI=1S/C22H22F3N3O/c1-13-4-6-19-20(10-13)27-21(15-8-9-28(3)14(2)11-15)17-12-16(29-22(23,24)25)5-7-18(17)26-19/h4-7,10-12,14,26H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyOEFDEEXEDSBTQR-AWEZNQCLSA-N
XLogP5.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine (CID 162676091) is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(OC(F)(F)F)ccc1N2.
What is the InChIKey of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is OEFDEEXEDSBTQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-13-4-6-19-20(10-13)27-21(15-8-9-28(3)14(2)11-15)17-12-16(29-22(23,24)25)5-7-18(17)26-19/h4-7,10-12,14,26H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine?
6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 401.43 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).