3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one

C18H23N3O2 — CID 10686670

IUPAC3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESCC1=NC(N)C(=O)N(CC(=O)C2CCCC2)c2c(C)cccc21
InChIInChI=1S/C18H23N3O2/c1-11-6-5-9-14-12(2)20-17(19)18(23)21(16(11)14)10-15(22)13-7-3-4-8-13/h5-6,9,13,17H,3-4,7-8,10,19H2,1-2H3
InChIKeyRIGVDAJBQISMCX-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.19
Rot. Bonds3

About 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one

3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one (PubChem CID 10686670) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one
PubChem CID10686670
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESCC1=NC(N)C(=O)N(CC(=O)C2CCCC2)c2c(C)cccc21
InChIInChI=1S/C18H23N3O2/c1-11-6-5-9-14-12(2)20-17(19)18(23)21(16(11)14)10-15(22)13-7-3-4-8-13/h5-6,9,13,17H,3-4,7-8,10,19H2,1-2H3
InChIKeyRIGVDAJBQISMCX-UHFFFAOYSA-N
XLogP2.19
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one (CID 10686670) is 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one is CC1=NC(N)C(=O)N(CC(=O)C2CCCC2)c2c(C)cccc21.
What is the InChIKey of 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is RIGVDAJBQISMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-6-5-9-14-12(2)20-17(19)18(23)21(16(11)14)10-15(22)13-7-3-4-8-13/h5-6,9,13,17H,3-4,7-8,10,19H2,1-2H3.
What are the key properties of 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one?
3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 313.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-cyclopentyl-2-oxoethyl)-5,9-dimethyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10686670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).