(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H21N3O — CID 121277641

IUPAC(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(N(C)C)cc3)c2N1
InChIInChI=1S/C18H21N3O/c1-12-11-17(22)20-16-6-4-5-15(18(16)19-12)13-7-9-14(10-8-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyCQLUOGCUXUWSMI-GFCCVEGCSA-N
MW295.39 g/mol
LogP3.56
Rot. Bonds2

About (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277641) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277641
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(N(C)C)cc3)c2N1
InChIInChI=1S/C18H21N3O/c1-12-11-17(22)20-16-6-4-5-15(18(16)19-12)13-7-9-14(10-8-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyCQLUOGCUXUWSMI-GFCCVEGCSA-N
XLogP3.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277641) is (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N(C)C)cc3)c2N1.
What is the InChIKey of (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is CQLUOGCUXUWSMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-11-17(22)20-16-6-4-5-15(18(16)19-12)13-7-9-14(10-8-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 295.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).