14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C30H38F2N6O6S — CID 77459484

About 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 77459484) has the molecular formula C30H38F2N6O6S and a molecular weight of 648.73 g/mol. Its IUPAC name is 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

• Compound Name: 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• PubChem CID: 77459484
• Molecular Formula: C30H38F2N6O6S
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.25
• IUPAC Name: 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• SMILES: Cc1nc2ccccc2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3CC(F)(F)CCCCCC(N)C(=O)N2C1
• InChI: InChI=1S/C30H38F2N6O6S/c1-17-26(35-23-9-5-4-8-22(23)34-17)44-19-13-24-25(39)36-30(28(41)37-45(42,43)20-10-11-20)15-18(30)14-29(31,32)12-6-2-3-7-21(33)27(40)38(24)16-19/h4-5,8-9,18-21,24H,2-3,6-7,10-16,33H2,1H3,(H,36,39)(H,37,41)
• InChIKey: WRZJXXQSWXEWDB-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 173.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The IUPAC name of 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 77459484) is 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

What is the SMILES notation for 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The canonical SMILES for 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is Cc1nc2ccccc2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3CC(F)(F)CCCCCC(N)C(=O)N2C1.

What is the InChIKey of 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The InChIKey is WRZJXXQSWXEWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O6S/c1-17-26(35-23-9-5-4-8-22(23)34-17)44-19-13-24-25(39)36-30(28(41)37-45(42,43)20-10-11-20)15-18(30)14-29(31,32)12-6-2-3-7-21(33)27(40)38(24)16-19/h4-5,8-9,18-21,24H,2-3,6-7,10-16,33H2,1H3,(H,36,39)(H,37,41).

What are the key properties of 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 77459484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).