7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride

C70H93Br2ClF3N13O6 — CID 159742457

About 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride

7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 159742457) has the molecular formula C70H93Br2ClF3N13O6 and a molecular weight of 1464.85 g/mol. Its IUPAC name is 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 159742457
• Molecular Formula: C70H93Br2ClF3N13O6
• Molecular Weight: 1464.85 g/mol
• Exact Mass: 1461.54
• IUPAC Name: 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: Brc1cnc2c(c1)CNC1(CCCC1)CN2.C.C.C.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC2(CCCC2)CN3)oc2ccccc12.Cl.O=C(O)/C=C/c1cnc2c(c1)CNC1(CCCC1)CN2.O=C1Nc2ncc(Br)cc2CNC12CCCC2.O=CC(F)(F)F
• InChI: InChI=1S/C26H30N4O2.C15H19N3O2.C12H14BrN3O.C12H16BrN3.C2HF3O.3CH4.ClH/c1-18-21-7-3-4-8-22(21)32-23(18)16-30(2)24(31)10-9-19-13-20-15-29-26(11-5-6-12-26)17-28-25(20)27-14-19;19-13(20)4-3-11-7-12-9-18-15(5-1-2-6-15)10-17-14(12)16-8-11;13-9-5-8-6-15-12(3-1-2-4-12)11(17)16-10(8)14-7-9;13-10-5-9-6-16-12(3-1-2-4-12)8-15-11(9)14-7-10;3-2(4,5)1-6;;;;/h3-4,7-10,13-14,29H,5-6,11-12,15-17H2,1-2H3,(H,27,28);3-4,7-8,18H,1-2,5-6,9-10H2,(H,16,17)(H,19,20);5,7,15H,1-4,6H2,(H,14,16,17);5,7,16H,1-4,6,8H2,(H,14,15);1H;3*1H4;1H/b10-9+;4-3+
• InChIKey: SDVILOKLEDKFJQ-KWUGMURKSA-N
• XLogP: 14.59
• TPSA: 252.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.85
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 159742457) is 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride is Brc1cnc2c(c1)CNC1(CCCC1)CN2.C.C.C.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC2(CCCC2)CN3)oc2ccccc12.Cl.O=C(O)/C=C/c1cnc2c(c1)CNC1(CCCC1)CN2.O=C1Nc2ncc(Br)cc2CNC12CCCC2.O=CC(F)(F)F.

What is the InChIKey of 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is SDVILOKLEDKFJQ-KWUGMURKSA-N. The full InChI is InChI=1S/C26H30N4O2.C15H19N3O2.C12H14BrN3O.C12H16BrN3.C2HF3O.3CH4.ClH/c1-18-21-7-3-4-8-22(21)32-23(18)16-30(2)24(31)10-9-19-13-20-15-29-26(11-5-6-12-26)17-28-25(20)27-14-19;19-13(20)4-3-11-7-12-9-18-15(5-1-2-6-15)10-17-14(12)16-8-11;13-9-5-8-6-15-12(3-1-2-4-12)11(17)16-10(8)14-7-9;13-10-5-9-6-16-12(3-1-2-4-12)8-15-11(9)14-7-10;3-2(4,5)1-6;;;;/h3-4,7-10,13-14,29H,5-6,11-12,15-17H2,1-2H3,(H,27,28);3-4,7-8,18H,1-2,5-6,9-10H2,(H,16,17)(H,19,20);5,7,15H,1-4,6H2,(H,14,16,17);5,7,16H,1-4,6,8H2,(H,14,15);1H;3*1H4;1H/b10-9+;4-3+;;;;;;;.

What are the key properties of 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride?

7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 1464.85 g/mol, XLogP of 14.59, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-2-one;7-bromospiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane];methane;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enamide;(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 159742457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).