1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide

C33H33ClFN3O6S — CID 67140812

About 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide

1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide (PubChem CID 67140812) has the molecular formula C33H33ClFN3O6S and a molecular weight of 654.16 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 67140812
• Molecular Formula: C33H33ClFN3O6S
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.18
• IUPAC Name: 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide
• SMILES: CCOC1NC(c2ccc(CS(=O)(=O)NC(=O)C3(c4c(F)cccc4Cl)CC3)cc2C)C2=C1c1ncccc1C(OCC)C2=O
• InChI: InChI=1S/C33H33ClFN3O6S/c1-4-43-30-21-8-7-15-36-27(21)25-24(29(30)39)28(37-31(25)44-5-2)20-12-11-19(16-18(20)3)17-45(41,42)38-32(40)33(13-14-33)26-22(34)9-6-10-23(26)35/h6-12,15-16,28,30-31,37H,4-5,13-14,17H2,1-3H3,(H,38,40)
• InChIKey: BOIALEGJAAMFDA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide (CID 67140812) is 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide is CCOC1NC(c2ccc(CS(=O)(=O)NC(=O)C3(c4c(F)cccc4Cl)CC3)cc2C)C2=C1c1ncccc1C(OCC)C2=O.

What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide?

The InChIKey is BOIALEGJAAMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O6S/c1-4-43-30-21-8-7-15-36-27(21)25-24(29(30)39)28(37-31(25)44-5-2)20-12-11-19(16-18(20)3)17-45(41,42)38-32(40)33(13-14-33)26-22(34)9-6-10-23(26)35/h6-12,15-16,28,30-31,37H,4-5,13-14,17H2,1-3H3,(H,38,40).

What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide?

1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide has a molecular weight of 654.16 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-fluorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67140812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).