2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one

C22H19F3N4O3 — CID 163883302

IUPAC2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCN1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N(Cc2ncccn2)CC1O
InChIInChI=1S/C22H19F3N4O3/c1-28-18-8-5-15(14-3-6-16(7-4-14)32-22(23,24)25)11-17(18)21(31)29(13-20(28)30)12-19-26-9-2-10-27-19/h2-11,20,30H,12-13H2,1H3
InChIKeyPVDZWQQFDJHIBC-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.45
Rot. Bonds4

About 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one

2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 163883302) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID163883302
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCN1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N(Cc2ncccn2)CC1O
InChIInChI=1S/C22H19F3N4O3/c1-28-18-8-5-15(14-3-6-16(7-4-14)32-22(23,24)25)11-17(18)21(31)29(13-20(28)30)12-19-26-9-2-10-27-19/h2-11,20,30H,12-13H2,1H3
InChIKeyPVDZWQQFDJHIBC-UHFFFAOYSA-N
XLogP3.45
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676584
4-(pyrimidin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153149500
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183058
2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
CID 140849588
CID 161292444
CID 161292444
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 71203058
3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-2H-1,4-benzoxazepin-5-one
CID 140849583
pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974629
1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183089

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one (CID 163883302) is 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one is CN1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N(Cc2ncccn2)CC1O.
What is the InChIKey of 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is PVDZWQQFDJHIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-28-18-8-5-15(14-3-6-16(7-4-14)32-22(23,24)25)11-17(18)21(31)29(13-20(28)30)12-19-26-9-2-10-27-19/h2-11,20,30H,12-13H2,1H3.
What are the key properties of 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 444.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 163883302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).