4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one

C26H34N2O2S — CID 23849830

IUPAC4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one
SMILESCCCSc1nc2c(n(C3CCOC(C)(C)C3)c1=O)CC1(CCCC1)c1ccccc1-2
InChIInChI=1S/C26H34N2O2S/c1-4-15-31-23-24(29)28(18-11-14-30-25(2,3)16-18)21-17-26(12-7-8-13-26)20-10-6-5-9-19(20)22(21)27-23/h5-6,9-10,18H,4,7-8,11-17H2,1-3H3
InChIKeyQSYSVDVKNUDQHH-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.91
Rot. Bonds4

About 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one

4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one (PubChem CID 23849830) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one
PubChem CID23849830
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one
SMILESCCCSc1nc2c(n(C3CCOC(C)(C)C3)c1=O)CC1(CCCC1)c1ccccc1-2
InChIInChI=1S/C26H34N2O2S/c1-4-15-31-23-24(29)28(18-11-14-30-25(2,3)16-18)21-17-26(12-7-8-13-26)20-10-6-5-9-19(20)22(21)27-23/h5-6,9-10,18H,4,7-8,11-17H2,1-3H3
InChIKeyQSYSVDVKNUDQHH-UHFFFAOYSA-N
XLogP5.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one?
The IUPAC name of 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one (CID 23849830) is 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one.
What is the SMILES notation for 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one?
The canonical SMILES for 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one is CCCSc1nc2c(n(C3CCOC(C)(C)C3)c1=O)CC1(CCCC1)c1ccccc1-2.
What is the InChIKey of 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one?
The InChIKey is QSYSVDVKNUDQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-4-15-31-23-24(29)28(18-11-14-30-25(2,3)16-18)21-17-26(12-7-8-13-26)20-10-6-5-9-19(20)22(21)27-23/h5-6,9-10,18H,4,7-8,11-17H2,1-3H3.
What are the key properties of 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one?
4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one has a molecular weight of 438.64 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one is sourced from PubChem (CID 23849830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).