1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one

C24H19F3N2O — CID 18940592

IUPAC1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
SMILESO=C1C(Cc2ccccc2)C(C(F)(F)F)=Nc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)22-19(15-17-9-3-1-4-10-17)23(30)29(16-18-11-5-2-6-12-18)21-14-8-7-13-20(21)28-22/h1-14,19H,15-16H2
InChIKeySNEOATQVYJISGY-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.73
Rot. Bonds4

About 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one

1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one (PubChem CID 18940592) has the molecular formula C24H19F3N2O and a molecular weight of 408.42 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
PubChem CID18940592
Molecular FormulaC24H19F3N2O
Molecular Weight408.42 g/mol
Exact Mass408.14
IUPAC Name1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
SMILESO=C1C(Cc2ccccc2)C(C(F)(F)F)=Nc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)22-19(15-17-9-3-1-4-10-17)23(30)29(16-18-11-5-2-6-12-18)21-14-8-7-13-20(21)28-22/h1-14,19H,15-16H2
InChIKeySNEOATQVYJISGY-UHFFFAOYSA-N
XLogP5.73
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one (CID 18940592) is 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one is O=C1C(Cc2ccccc2)C(C(F)(F)F)=Nc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one?
The InChIKey is SNEOATQVYJISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O/c25-24(26,27)22-19(15-17-9-3-1-4-10-17)23(30)29(16-18-11-5-2-6-12-18)21-14-8-7-13-20(21)28-22/h1-14,19H,15-16H2.
What are the key properties of 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one?
1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one has a molecular weight of 408.42 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18940592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).