2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

C21H16ClN3O2 — CID 162679543

IUPAC2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H16ClN3O2/c22-17-8-4-3-6-15(17)14-9-21(10-14)19(26)25(20(27)24-21)18-12-23-11-13-5-1-2-7-16(13)18/h1-8,11-12,14H,9-10H2,(H,24,27)
InChIKeyXQFMLNUPNCXPRN-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.26
Rot. Bonds2

About 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 162679543) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID162679543
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H16ClN3O2/c22-17-8-4-3-6-15(17)14-9-21(10-14)19(26)25(20(27)24-21)18-12-23-11-13-5-1-2-7-16(13)18/h1-8,11-12,14H,9-10H2,(H,24,27)
InChIKeyXQFMLNUPNCXPRN-UHFFFAOYSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione (CID 162679543) is 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is XQFMLNUPNCXPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-17-8-4-3-6-15(17)14-9-21(10-14)19(26)25(20(27)24-21)18-12-23-11-13-5-1-2-7-16(13)18/h1-8,11-12,14H,9-10H2,(H,24,27).
What are the key properties of 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 377.83 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 162679543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).