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

C23H18F3N3O2 — CID 11212447

IUPAC4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C23H18F3N3O2/c1-13-7-20-21(10-18(13)23(24,25)26)29-22(31)11-19(28-20)16-4-2-3-14(8-16)15-5-6-27-17(9-15)12-30/h2-10,30H,11-12H2,1H3,(H,29,31)
InChIKeyXUPVYWSSTOVIOJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.03
Rot. Bonds3

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

4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11212447) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11212447
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIInChI=1S/C23H18F3N3O2/c1-13-7-20-21(10-18(13)23(24,25)26)29-22(31)11-19(28-20)16-4-2-3-14(8-16)15-5-6-27-17(9-15)12-30/h2-10,30H,11-12H2,1H3,(H,29,31)
InChIKeyXUPVYWSSTOVIOJ-UHFFFAOYSA-N
XLogP5.03
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(2-methylpyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11211597
7-methyl-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11281280
4-(3-(2-ethylpyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11362246
7-Methyl-4-(3-pyridin-3-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11406781
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-cyclopentylpyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317279
7-Methyl-4-(3-pyridin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22317318
7-Methyl-8-trifluoromethyl-4-[3-(2-trifluoromethyl-pyridin-4-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22317369
4-(3-(2-isopropylpyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317431
4-(3-(2-(methoxymethyl)pyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317620
7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22317715
7-methyl-4-(3-(6-methylpyridin-3-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317724

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11212447) is 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2.
What is the InChIKey of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XUPVYWSSTOVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-13-7-20-21(10-18(13)23(24,25)26)29-22(31)11-19(28-20)16-4-2-3-14(8-16)15-5-6-27-17(9-15)12-30/h2-10,30H,11-12H2,1H3,(H,29,31).
What are the key properties of 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[2-(hydroxymethyl)-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 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11212447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).