7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H20F3N3O3 — CID 22318032

IUPAC7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C24H20F3N3O3/c1-2-33-22-11-21-20(10-18(22)24(25,26)27)30-23(32)12-19(29-21)16-5-3-4-14(8-16)15-6-7-28-17(9-15)13-31/h3-11,31H,2,12-13H2,1H3,(H,30,32)
InChIKeyAZQBBTFLONZEON-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.12
Rot. Bonds5

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

7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22318032) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22318032
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C24H20F3N3O3/c1-2-33-22-11-21-20(10-18(22)24(25,26)27)30-23(32)12-19(29-21)16-5-3-4-14(8-16)15-6-7-28-17(9-15)13-31/h3-11,31H,2,12-13H2,1H3,(H,30,32)
InChIKeyAZQBBTFLONZEON-UHFFFAOYSA-N
XLogP5.12
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22318032) is 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2.
What is the InChIKey of 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is AZQBBTFLONZEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-2-33-22-11-21-20(10-18(22)24(25,26)27)30-23(32)12-19(29-21)16-5-3-4-14(8-16)15-6-7-28-17(9-15)13-31/h3-11,31H,2,12-13H2,1H3,(H,30,32).
What are the key properties of 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 455.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22318032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).