(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one

C20H27N3O2 — CID 10545199

IUPAC(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCC1=N[C@@H](N)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21
InChIInChI=1S/C20H27N3O2/c1-3-16-15-11-7-8-13(2)18(15)23(20(25)19(21)22-16)12-17(24)14-9-5-4-6-10-14/h7-8,11,14,19H,3-6,9-10,12,21H2,1-2H3/t19-/m1/s1
InChIKeyYYLDSXMYPHIAMX-LJQANCHMSA-N
MW341.46 g/mol
LogP2.97
Rot. Bonds4

About (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one

(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 10545199) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID10545199
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCC1=N[C@@H](N)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21
InChIInChI=1S/C20H27N3O2/c1-3-16-15-11-7-8-13(2)18(15)23(20(25)19(21)22-16)12-17(24)14-9-5-4-6-10-14/h7-8,11,14,19H,3-6,9-10,12,21H2,1-2H3/t19-/m1/s1
InChIKeyYYLDSXMYPHIAMX-LJQANCHMSA-N
XLogP2.97
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one (CID 10545199) is (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one is CCC1=N[C@@H](N)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc21.
What is the InChIKey of (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is YYLDSXMYPHIAMX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-16-15-11-7-8-13(2)18(15)23(20(25)19(21)22-16)12-17(24)14-9-5-4-6-10-14/h7-8,11,14,19H,3-6,9-10,12,21H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one?
(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 341.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).