4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H21F3N4O — CID 22318000

IUPAC4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N(C)C)nc3)c1)=N2
InChIInChI=1S/C24H21F3N4O/c1-14-9-20-21(11-18(14)24(25,26)27)30-23(32)12-19(29-20)16-6-4-5-15(10-16)17-7-8-22(28-13-17)31(2)3/h4-11,13H,12H2,1-3H3,(H,30,32)
InChIKeyOFRRELNWJTXVFT-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.60
Rot. Bonds3

About 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22318000) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22318000
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N(C)C)nc3)c1)=N2
InChIInChI=1S/C24H21F3N4O/c1-14-9-20-21(11-18(14)24(25,26)27)30-23(32)12-19(29-20)16-6-4-5-15(10-16)17-7-8-22(28-13-17)31(2)3/h4-11,13H,12H2,1-3H3,(H,30,32)
InChIKeyOFRRELNWJTXVFT-UHFFFAOYSA-N
XLogP5.60
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22318000) is 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N(C)C)nc3)c1)=N2.
What is the InChIKey of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is OFRRELNWJTXVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-14-9-20-21(11-18(14)24(25,26)27)30-23(32)12-19(29-20)16-6-4-5-15(10-16)17-7-8-22(28-13-17)31(2)3/h4-11,13H,12H2,1-3H3,(H,30,32).
What are the key properties of 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 438.45 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22318000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).