4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C18H15BrF3N3O — CID 67361924

IUPAC4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Br)c1)=N2
InChIInChI=1S/C18H15BrF3N3O/c1-25(2)16-8-15-14(7-12(16)18(20,21)22)24-17(26)9-13(23-15)10-4-3-5-11(19)6-10/h3-8H,9H2,1-2H3,(H,24,26)
InChIKeyRBBPNFVLOYOGFO-UHFFFAOYSA-N
MW426.24 g/mol
LogP5.00
Rot. Bonds2

About 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 67361924) has the molecular formula C18H15BrF3N3O and a molecular weight of 426.24 g/mol. Its IUPAC name is 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID67361924
Molecular FormulaC18H15BrF3N3O
Molecular Weight426.24 g/mol
Exact Mass425.04
IUPAC Name4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Br)c1)=N2
InChIInChI=1S/C18H15BrF3N3O/c1-25(2)16-8-15-14(7-12(16)18(20,21)22)24-17(26)9-13(23-15)10-4-3-5-11(19)6-10/h3-8H,9H2,1-2H3,(H,24,26)
InChIKeyRBBPNFVLOYOGFO-UHFFFAOYSA-N
XLogP5.00
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438
7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613252
4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
CID 18613233
4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317481
7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613493
4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317875
4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318023
7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53323293
7-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548795
7-methoxy-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 11269885
7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317987
7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317404

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 67361924) is 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Br)c1)=N2.
What is the InChIKey of 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RBBPNFVLOYOGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O/c1-25(2)16-8-15-14(7-12(16)18(20,21)22)24-17(26)9-13(23-15)10-4-3-5-11(19)6-10/h3-8H,9H2,1-2H3,(H,24,26).
What are the key properties of 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 426.24 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 67361924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).