[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

C17H25N3O — CID 124689502

IUPAC[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@@H]1CN(C)c2ccccc2N(C(=O)[C@@H]2CC[C@@H](N)C2)C1
InChIInChI=1S/C17H25N3O/c1-12-10-19(2)15-5-3-4-6-16(15)20(11-12)17(21)13-7-8-14(18)9-13/h3-6,12-14H,7-11,18H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyXYQCKYACPVZLLB-MGPQQGTHSA-N
MW287.41 g/mol
LogP2.23
Rot. Bonds1

About [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (PubChem CID 124689502) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
PubChem CID124689502
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@@H]1CN(C)c2ccccc2N(C(=O)[C@@H]2CC[C@@H](N)C2)C1
InChIInChI=1S/C17H25N3O/c1-12-10-19(2)15-5-3-4-6-16(15)20(11-12)17(21)13-7-8-14(18)9-13/h3-6,12-14H,7-11,18H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyXYQCKYACPVZLLB-MGPQQGTHSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (CID 124689502) is [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.
What is the SMILES notation for [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The canonical SMILES for [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is C[C@@H]1CN(C)c2ccccc2N(C(=O)[C@@H]2CC[C@@H](N)C2)C1.
What is the InChIKey of [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The InChIKey is XYQCKYACPVZLLB-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-10-19(2)15-5-3-4-6-16(15)20(11-12)17(21)13-7-8-14(18)9-13/h3-6,12-14H,7-11,18H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 287.41 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 124689502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).