(2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran

C37H36ClN5O4 — CID 160629775

About (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran

(2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran (PubChem CID 160629775) has the molecular formula C37H36ClN5O4 and a molecular weight of 664.26 g/mol. Its IUPAC name is (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran.

Molecular Properties

• Compound Name: (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran
• PubChem CID: 160629775
• Molecular Formula: C37H36ClN5O4
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.33
• IUPAC Name: (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran
• SMILES: [2H]C1Oc2ccc(C([2H])([2H])N)cc2C1[2H].[2H]Cl.[2H]c1cn2c(C(=O)NC([2H])([2H])c3ccc4c(c3)C([2H])C([2H])O4)c(C([2H])([2H])[2H])nc2c([2H])c1C.[C-]#[N+]c1ccc2occc2c1
• InChI: InChI=1S/C19H19N3O2.C9H5NO.C9H11NO.ClH/c1-12-5-7-22-17(9-12)21-13(2)18(22)19(23)20-11-14-3-4-16-15(10-14)6-8-24-16;1-10-8-2-3-9-7(6-8)4-5-11-9;10-6-7-1-2-9-8(5-7)3-4-11-9;/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,20,23);2-6H;1-2,5H,3-4,6,10H2;1H/i2D3,5D,6D,8D,9D,11D2;;3D,4D,6D2;/hD
• InChIKey: RHTRDWDAZQURID-GXXAEOLJSA-N
• XLogP: 7.30
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran?

The IUPAC name of (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran (CID 160629775) is (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran.

What is the SMILES notation for (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran?

The canonical SMILES for (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran is [2H]C1Oc2ccc(C([2H])([2H])N)cc2C1[2H].[2H]Cl.[2H]c1cn2c(C(=O)NC([2H])([2H])c3ccc4c(c3)C([2H])C([2H])O4)c(C([2H])([2H])[2H])nc2c([2H])c1C.[C-]#[N+]c1ccc2occc2c1.

What is the InChIKey of (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran?

The InChIKey is RHTRDWDAZQURID-GXXAEOLJSA-N. The full InChI is InChI=1S/C19H19N3O2.C9H5NO.C9H11NO.ClH/c1-12-5-7-22-17(9-12)21-13(2)18(22)19(23)20-11-14-3-4-16-15(10-14)6-8-24-16;1-10-8-2-3-9-7(6-8)4-5-11-9;10-6-7-1-2-9-8(5-7)3-4-11-9;/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,20,23);2-6H;1-2,5H,3-4,6,10H2;1H/i2D3,5D,6D,8D,9D,11D2;;3D,4D,6D2;/hD.

What are the key properties of (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran?

(2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran has a molecular weight of 664.26 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2H)chlorane;6,8-dideuterio-N-[dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;dideuterio-(2,3-dideuterio-2,3-dihydro-1-benzofuran-5-yl)methanamine;5-isocyano-1-benzofuran is sourced from PubChem (CID 160629775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).