(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C16H18N4O4 — CID 51829896

IUPAC(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCN1
InChIInChI=1S/C16H18N4O4/c21-13-9-20(8-7-17-13)14(22)6-5-12-16(24)18-11-4-2-1-3-10(11)15(23)19-12/h1-4,12H,5-9H2,(H,17,21)(H,18,24)(H,19,23)/t12-/m1/s1
InChIKeyWVGCVSXCQDVFND-GFCCVEGCSA-N
MW330.34 g/mol
LogP-0.52
Rot. Bonds3

About (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 51829896) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID51829896
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCN1
InChIInChI=1S/C16H18N4O4/c21-13-9-20(8-7-17-13)14(22)6-5-12-16(24)18-11-4-2-1-3-10(11)15(23)19-12/h1-4,12H,5-9H2,(H,17,21)(H,18,24)(H,19,23)/t12-/m1/s1
InChIKeyWVGCVSXCQDVFND-GFCCVEGCSA-N
XLogP-0.52
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 51829896) is (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1CN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CCN1.
What is the InChIKey of (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WVGCVSXCQDVFND-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-13-9-20(8-7-17-13)14(22)6-5-12-16(24)18-11-4-2-1-3-10(11)15(23)19-12/h1-4,12H,5-9H2,(H,17,21)(H,18,24)(H,19,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 330.34 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 51829896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).