(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C13H17N3O2 — CID 97357778

IUPAC(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)c2cc(N)ccc2NC1=O
InChIInChI=1S/C13H17N3O2/c1-7(2)5-11-13(18)15-10-4-3-8(14)6-9(10)12(17)16-11/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyWRLCRENLVATVPB-NSHDSACASA-N
MW247.30 g/mol
LogP1.37
Rot. Bonds2

About (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 97357778) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID97357778
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)c2cc(N)ccc2NC1=O
InChIInChI=1S/C13H17N3O2/c1-7(2)5-11-13(18)15-10-4-3-8(14)6-9(10)12(17)16-11/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyWRLCRENLVATVPB-NSHDSACASA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 97357778) is (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC(C)C[C@@H]1NC(=O)c2cc(N)ccc2NC1=O.
What is the InChIKey of (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WRLCRENLVATVPB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(2)5-11-13(18)15-10-4-3-8(14)6-9(10)12(17)16-11/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 247.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 97357778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).