(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H20N2O3 — CID 121277993

IUPAC(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1OC
InChIInChI=1S/C18H20N2O3/c1-11-9-17(21)20-14-6-4-5-13(18(14)19-11)12-7-8-15(22-2)16(10-12)23-3/h4-8,10-11,19H,9H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyTUDUFFGDXQMAHC-LLVKDONJSA-N
MW312.37 g/mol
LogP3.51
Rot. Bonds3

About (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277993) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277993
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1OC
InChIInChI=1S/C18H20N2O3/c1-11-9-17(21)20-14-6-4-5-13(18(14)19-11)12-7-8-15(22-2)16(10-12)23-3/h4-8,10-11,19H,9H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyTUDUFFGDXQMAHC-LLVKDONJSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Bis(4-methoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 614407
(4r)-6-[3-(Benzyloxy)phenyl]-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121278062
(4R)-6-[(E)-5-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 146035914
6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
N-[4-(butylamino)-6,7-dimethoxynaphthalen-2-yl]acetamide
CID 2253328
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 3238981
Isoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 5,9,10,14b-tetrahydro-12,13-dimethoxy-
CID 38842
3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-N-(2,4,6-trimethyl-phenyl)-propionamide
CID 1069133
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 1339666
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1453404
3-((3,4-dimethoxyphenethyl)(methyl)amino)-N-(p-tolyl)propanamide hydrochloride
CID 2902679
1-(3,4-Dimethoxyphenethyl)-3-((4-ethylphenyl)amino)pyrrolidine-2,5-dione
CID 2972670

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277993) is (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is COc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1OC.
What is the InChIKey of (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is TUDUFFGDXQMAHC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-9-17(21)20-14-6-4-5-13(18(14)19-11)12-7-8-15(22-2)16(10-12)23-3/h4-8,10-11,19H,9H2,1-3H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).