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

C18H20N2O — CID 121278030

IUPAC(4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1cc(C)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
InChIInChI=1S/C18H20N2O/c1-11-7-12(2)9-14(8-11)15-5-4-6-16-18(15)19-13(3)10-17(21)20-16/h4-9,13,19H,10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyZYUMOEFBKIFTIO-CYBMUJFWSA-N
MW280.37 g/mol
LogP4.11
Rot. Bonds1

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

(4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278030) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278030
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1cc(C)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
InChIInChI=1S/C18H20N2O/c1-11-7-12(2)9-14(8-11)15-5-4-6-16-18(15)19-13(3)10-17(21)20-16/h4-9,13,19H,10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyZYUMOEFBKIFTIO-CYBMUJFWSA-N
XLogP4.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278030) is (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is Cc1cc(C)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.
What is the InChIKey of (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is ZYUMOEFBKIFTIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O/c1-11-7-12(2)9-14(8-11)15-5-4-6-16-18(15)19-13(3)10-17(21)20-16/h4-9,13,19H,10H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 280.37 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3,5-dimethylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).