8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one

C16H16ClN3O2 — CID 167311043

IUPAC8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
SMILESCc1nnc(Cl)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C
InChIInChI=1S/C16H16ClN3O2/c1-9-10-7-12-13(8-11(10)14(17)19-18-9)20(2)15(21)16(12)3-5-22-6-4-16/h7-8H,3-6H2,1-2H3
InChIKeyCIDAMZWGBUMXJU-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.62
Rot. Bonds

About 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one

8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one (PubChem CID 167311043) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one.

Molecular Properties

Compound Name8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
PubChem CID167311043
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
SMILESCc1nnc(Cl)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C
InChIInChI=1S/C16H16ClN3O2/c1-9-10-7-12-13(8-11(10)14(17)19-18-9)20(2)15(21)16(12)3-5-22-6-4-16/h7-8H,3-6H2,1-2H3
InChIKeyCIDAMZWGBUMXJU-UHFFFAOYSA-N
XLogP2.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The IUPAC name of 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one (CID 167311043) is 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one.
What is the SMILES notation for 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The canonical SMILES for 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one is Cc1nnc(Cl)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C.
What is the InChIKey of 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The InChIKey is CIDAMZWGBUMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-9-10-7-12-13(8-11(10)14(17)19-18-9)20(2)15(21)16(12)3-5-22-6-4-16/h7-8H,3-6H2,1-2H3.
What are the key properties of 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one has a molecular weight of 317.78 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one is sourced from PubChem (CID 167311043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).