1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one

C20H24N2O2 — CID 124614824

IUPAC1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C20H24N2O2/c1-15-13-21(2)19-6-4-3-5-17(19)14-22(15)20(24)12-9-16-7-10-18(23)11-8-16/h3-8,10-11,15,23H,9,12-14H2,1-2H3/t15-/m1/s1
InChIKeyZYHWEIRMMVGRQA-OAHLLOKOSA-N
MW324.42 g/mol
LogP3.19
Rot. Bonds3

About 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one

1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 124614824) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID124614824
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C20H24N2O2/c1-15-13-21(2)19-6-4-3-5-17(19)14-22(15)20(24)12-9-16-7-10-18(23)11-8-16/h3-8,10-11,15,23H,9,12-14H2,1-2H3/t15-/m1/s1
InChIKeyZYHWEIRMMVGRQA-OAHLLOKOSA-N
XLogP3.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 124614824) is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one is C[C@@H]1CN(C)c2ccccc2CN1C(=O)CCc1ccc(O)cc1.
What is the InChIKey of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is ZYHWEIRMMVGRQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15-13-21(2)19-6-4-3-5-17(19)14-22(15)20(24)12-9-16-7-10-18(23)11-8-16/h3-8,10-11,15,23H,9,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one?
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 124614824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).