(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C23H23N3O3 — CID 166248882

IUPAC(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CC(=O)N2Cc3ccccc3C3(CCC3)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H23N3O3/c27-20(12-19-22(29)24-18-9-4-2-7-16(18)21(28)25-19)26-13-15-6-1-3-8-17(15)23(14-26)10-5-11-23/h1-4,6-9,19H,5,10-14H2,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyXHOSMACPWYRDEH-IBGZPJMESA-N
MW389.46 g/mol
LogP2.59
Rot. Bonds2

About (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 166248882) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID166248882
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CC(=O)N2Cc3ccccc3C3(CCC3)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H23N3O3/c27-20(12-19-22(29)24-18-9-4-2-7-16(18)21(28)25-19)26-13-15-6-1-3-8-17(15)23(14-26)10-5-11-23/h1-4,6-9,19H,5,10-14H2,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyXHOSMACPWYRDEH-IBGZPJMESA-N
XLogP2.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 166248882) is (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@@H](CC(=O)N2Cc3ccccc3C3(CCC3)C2)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is XHOSMACPWYRDEH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O3/c27-20(12-19-22(29)24-18-9-4-2-7-16(18)21(28)25-19)26-13-15-6-1-3-8-17(15)23(14-26)10-5-11-23/h1-4,6-9,19H,5,10-14H2,(H,24,29)(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 389.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 166248882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).