2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide

C28H30F2N4O5S — CID 171647883

About 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide

2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide (PubChem CID 171647883) has the molecular formula C28H30F2N4O5S and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide
• PubChem CID: 171647883
• Molecular Formula: C28H30F2N4O5S
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.19
• IUPAC Name: 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide
• SMILES: O=C(Nc1cccc2c1cc1n2CC2(CC2)OC1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC(=C(F)F)CC1
• InChI: InChI=1S/C28H30F2N4O5S/c29-26(30)18-6-10-33(11-7-18)25-14-19(32-40(37,38)13-12-35)4-5-21(25)27(36)31-23-2-1-3-24-22(23)15-20-16-39-28(8-9-28)17-34(20)24/h1-5,14-15,32,35H,6-13,16-17H2,(H,31,36)
• InChIKey: NRCVBRIWLFSMAG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide?

The IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide (CID 171647883) is 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide.

What is the SMILES notation for 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide?

The canonical SMILES for 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide is O=C(Nc1cccc2c1cc1n2CC2(CC2)OC1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC(=C(F)F)CC1.

What is the InChIKey of 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide?

The InChIKey is NRCVBRIWLFSMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O5S/c29-26(30)18-6-10-33(11-7-18)25-14-19(32-40(37,38)13-12-35)4-5-21(25)27(36)31-23-2-1-3-24-22(23)15-20-16-39-28(8-9-28)17-34(20)24/h1-5,14-15,32,35H,6-13,16-17H2,(H,31,36).

What are the key properties of 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide?

2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide has a molecular weight of 572.63 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)-N-spiro[1,4-dihydro-[1,4]oxazino[4,3-a]indole-3,1'-cyclopropane]-9-ylbenzamide is sourced from PubChem (CID 171647883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).