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

C20H16F6N2O3 — CID 87843112

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O3/c1-28-14-8-16(31-3)15(30-2)7-13(14)18(27-9-17(28)29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3
InChIKeyAALFNMGUYPJUST-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.56
Rot. Bonds3

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

5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 87843112) has the molecular formula C20H16F6N2O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID87843112
Molecular FormulaC20H16F6N2O3
Molecular Weight446.35 g/mol
Exact Mass446.11
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O3/c1-28-14-8-16(31-3)15(30-2)7-13(14)18(27-9-17(28)29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3
InChIKeyAALFNMGUYPJUST-UHFFFAOYSA-N
XLogP4.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (CID 87843112) is 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is AALFNMGUYPJUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O3/c1-28-14-8-16(31-3)15(30-2)7-13(14)18(27-9-17(28)29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 446.35 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 87843112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).