1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

C25H21F3N2O3 — CID 10072657

IUPAC1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)CN=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O3/c1-32-21-12-19-20(13-22(21)33-2)30(15-16-7-4-3-5-8-16)23(31)14-29-24(19)17-9-6-10-18(11-17)25(26,27)28/h3-13H,14-15H2,1-2H3
InChIKeyTZUVJXLTUWJKNT-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.11
Rot. Bonds5

About 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 10072657) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
PubChem CID10072657
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)CN=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O3/c1-32-21-12-19-20(13-22(21)33-2)30(15-16-7-4-3-5-8-16)23(31)14-29-24(19)17-9-6-10-18(11-17)25(26,27)28/h3-13H,14-15H2,1-2H3
InChIKeyTZUVJXLTUWJKNT-UHFFFAOYSA-N
XLogP5.11
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (CID 10072657) is 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(Cc1ccccc1)C(=O)CN=C2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is TZUVJXLTUWJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-32-21-12-19-20(13-22(21)33-2)30(15-16-7-4-3-5-8-16)23(31)14-29-24(19)17-9-6-10-18(11-17)25(26,27)28/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 454.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7,8-dimethoxy-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10072657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).