N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide

C31H31F2N3O6S — CID 67141228

IUPACN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)C(F)(F)c3ccccc3)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C31H31F2N3O6S/c1-4-41-28-22-12-9-15-34-25(22)24-23(27(28)37)26(35-29(24)42-5-2)21-14-13-19(16-18(21)3)17-43(39,40)36-30(38)31(32,33)20-10-7-6-8-11-20/h6-16,26,28-29,35H,4-5,17H2,1-3H3,(H,36,38)
InChIKeyBQOZLSNMSMKKLJ-UHFFFAOYSA-N
MW611.67 g/mol
LogP4.25
Rot. Bonds10

About N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide

N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide (PubChem CID 67141228) has the molecular formula C31H31F2N3O6S and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide
PubChem CID67141228
Molecular FormulaC31H31F2N3O6S
Molecular Weight611.67 g/mol
Exact Mass611.19
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)C(F)(F)c3ccccc3)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C31H31F2N3O6S/c1-4-41-28-22-12-9-15-34-25(22)24-23(27(28)37)26(35-29(24)42-5-2)21-14-13-19(16-18(21)3)17-43(39,40)36-30(38)31(32,33)20-10-7-6-8-11-20/h6-16,26,28-29,35H,4-5,17H2,1-3H3,(H,36,38)
InChIKeyBQOZLSNMSMKKLJ-UHFFFAOYSA-N
XLogP4.25
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide (CID 67141228) is N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide is CCOC1NC(c2ccc(CS(=O)(=O)NC(=O)C(F)(F)c3ccccc3)cc2C)C2=C1c1ncccc1C(OCC)C2=O.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide?
The InChIKey is BQOZLSNMSMKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O6S/c1-4-41-28-22-12-9-15-34-25(22)24-23(27(28)37)26(35-29(24)42-5-2)21-14-13-19(16-18(21)3)17-43(39,40)36-30(38)31(32,33)20-10-7-6-8-11-20/h6-16,26,28-29,35H,4-5,17H2,1-3H3,(H,36,38).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide?
N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide has a molecular weight of 611.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2,2-difluoro-2-phenylacetamide is sourced from PubChem (CID 67141228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).