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

C31H32FN3O6S — CID 67141291

IUPACN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3F)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C31H32FN3O6S/c1-4-40-30-22-10-8-14-33-27(22)26-25(29(30)37)28(34-31(26)41-5-2)21-13-12-19(15-18(21)3)17-42(38,39)35-24(36)16-20-9-6-7-11-23(20)32/h6-15,28,30-31,34H,4-5,16-17H2,1-3H3,(H,35,36)
InChIKeyDMDYFVLJALCSND-UHFFFAOYSA-N
MW593.68 g/mol
LogP3.84
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-fluorophenyl)acetamide

N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide (PubChem CID 67141291) has the molecular formula C31H32FN3O6S and a molecular weight of 593.68 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-fluorophenyl)acetamide.

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-fluorophenyl)acetamide
PubChem CID67141291
Molecular FormulaC31H32FN3O6S
Molecular Weight593.68 g/mol
Exact Mass593.20
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3F)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C31H32FN3O6S/c1-4-40-30-22-10-8-14-33-27(22)26-25(29(30)37)28(34-31(26)41-5-2)21-13-12-19(15-18(21)3)17-42(38,39)35-24(36)16-20-9-6-7-11-23(20)32/h6-15,28,30-31,34H,4-5,16-17H2,1-3H3,(H,35,36)
InChIKeyDMDYFVLJALCSND-UHFFFAOYSA-N
XLogP3.84
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 53.84
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-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorophenyl)acetamide?
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-fluorophenyl)acetamide (CID 67141291) is N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide.
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-fluorophenyl)acetamide?
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-fluorophenyl)acetamide is CCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3F)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-fluorophenyl)acetamide?
The InChIKey is DMDYFVLJALCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O6S/c1-4-40-30-22-10-8-14-33-27(22)26-25(29(30)37)28(34-31(26)41-5-2)21-13-12-19(15-18(21)3)17-42(38,39)35-24(36)16-20-9-6-7-11-23(20)32/h6-15,28,30-31,34H,4-5,16-17H2,1-3H3,(H,35,36).
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-fluorophenyl)acetamide?
N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 593.68 g/mol, XLogP of 3.84, 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-fluorophenyl)acetamide is sourced from PubChem (CID 67141291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).