(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C21H17F3N2O4 — CID 46907372

IUPAC(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(OC(F)(F)F)c3)C[C@H]1C=N2
InChIInChI=1S/C21H17F3N2O4/c1-28-18-8-16-17(9-19(18)29-2)25-10-14-6-13(11-26(14)20(16)27)12-4-3-5-15(7-12)30-21(22,23)24/h3-5,7-11,14H,6H2,1-2H3/t14-/m0/s1
InChIKeyUMPPSJRBTGRZTO-AWEZNQCLSA-N
MW418.37 g/mol
LogP4.57
Rot. Bonds4

About (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907372) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907372
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(OC(F)(F)F)c3)C[C@H]1C=N2
InChIInChI=1S/C21H17F3N2O4/c1-28-18-8-16-17(9-19(18)29-2)25-10-14-6-13(11-26(14)20(16)27)12-4-3-5-15(7-12)30-21(22,23)24/h3-5,7-11,14H,6H2,1-2H3/t14-/m0/s1
InChIKeyUMPPSJRBTGRZTO-AWEZNQCLSA-N
XLogP4.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907372) is (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(OC(F)(F)F)c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is UMPPSJRBTGRZTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-28-18-8-16-17(9-19(18)29-2)25-10-14-6-13(11-26(14)20(16)27)12-4-3-5-15(7-12)30-21(22,23)24/h3-5,7-11,14H,6H2,1-2H3/t14-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 418.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).