1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C24H19F3N2O4 — CID 71183089

IUPAC1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H19F3N2O4/c1-32-18-7-2-15(3-8-18)14-29-21-11-6-17(12-20(21)23(31)28-13-22(29)30)16-4-9-19(10-5-16)33-24(25,26)27/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyICJKTNHPEPKDCF-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.54
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 71183089) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID71183089
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H19F3N2O4/c1-32-18-7-2-15(3-8-18)14-29-21-11-6-17(12-20(21)23(31)28-13-22(29)30)16-4-9-19(10-5-16)33-24(25,26)27/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyICJKTNHPEPKDCF-UHFFFAOYSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 71183089) is 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc(CN2C(=O)CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is ICJKTNHPEPKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-32-18-7-2-15(3-8-18)14-29-21-11-6-17(12-20(21)23(31)28-13-22(29)30)16-4-9-19(10-5-16)33-24(25,26)27/h2-12H,13-14H2,1H3,(H,28,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 456.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71183089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).