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

C23H18F3N3O2 — CID 53326017

IUPAC4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C23H18F3N3O2/c1-13-8-19-20(11-17(13)23(24,25)26)29-21(30)12-18(28-19)16-5-3-4-14(9-16)15-6-7-27-22(10-15)31-2/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyZLHAIITXPMXIRB-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.55
Rot. Bonds3

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

4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53326017) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID53326017
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C23H18F3N3O2/c1-13-8-19-20(11-17(13)23(24,25)26)29-21(30)12-18(28-19)16-5-3-4-14(9-16)15-6-7-27-22(10-15)31-2/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyZLHAIITXPMXIRB-UHFFFAOYSA-N
XLogP5.55
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

4-(3-(2-(hydroxymethyl)pyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11212447
7-Ethoxy-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11235624
7-Methyl-4-(3-pyridin-3-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11406781
7-ethoxy-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11442010
7-Methyl-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11474913
4-(3-(2-(methoxymethyl)pyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317620
4-(3-(6-methoxypyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317744
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]propanamide
CID 42638432
5-[(4-Methoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571914
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-methoxy-3-pyridinyl)-2-methylbenzamide
CID 44571964
2-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 72545081
N-[3-(2-methoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295254

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53326017) is 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is COc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.
What is the InChIKey of 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZLHAIITXPMXIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-13-8-19-20(11-17(13)23(24,25)26)29-21(30)12-18(28-19)16-5-3-4-14(9-16)15-6-7-27-22(10-15)31-2/h3-11H,12H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 425.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxy-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53326017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).