(1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one

C87H94Br2N16O6 — CID 157456295

About (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 157456295) has the molecular formula C87H94Br2N16O6 and a molecular weight of 1619.62 g/mol. Its IUPAC name is (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

• Compound Name: (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one
• PubChem CID: 157456295
• Molecular Formula: C87H94Br2N16O6
• Molecular Weight: 1619.62 g/mol
• Exact Mass: 1616.59
• IUPAC Name: (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one
• SMILES: COC1=N[C@H]2CC[C@@H]1C2.Cc1cccc(-c2cn3c(n2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@H]2CC[C@@H]3C2)n1.Cc1cccc(-c2nc3n(c2Br)[C@H]2CC[C@@H]3C2)n1.Cc1cccc(C(=O)CBr)n1.Cc1cccc(C(=O)CN2C(=O)[C@@H]3CC[C@H]2C3)n1.O=C1N[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/C24H21N5O.C14H14BrN3.C14H15N3.C14H16N2O2.C8H8BrNO.C7H11NO.C6H9NO/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-9-3-2-4-12(15-9)13-8-17-11-6-5-10(7-11)14(17)16-13;1-9-3-2-4-12(15-9)13(17)8-16-11-6-5-10(7-11)14(16)18;1-6-3-2-4-7(10-6)8(11)5-9;1-9-7-5-2-3-6(4-5)8-7;8-6-4-1-2-5(3-4)7-6/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,9-10H,5-7H2,1H3;2-4,8,10-11H,5-7H2,1H3;2-4,10-11H,5-8H2,1H3;2-4H,5H2,1H3;5-6H,2-4H2,1H3;4-5H,1-3H2,(H,7,8)/t15-,16+;9-,10+;2*10-,11+;;5-,6+;4-,5+/m1111.11/s1
• InChIKey: BTJUPEXMGFRFBD-NYKAJUAOSA-N
• XLogP: 16.35
• TPSA: 279.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.62
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one?

The IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 157456295) is (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one.

What is the SMILES notation for (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one?

The canonical SMILES for (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one is COC1=N[C@H]2CC[C@@H]1C2.Cc1cccc(-c2cn3c(n2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@H]2CC[C@@H]3C2)n1.Cc1cccc(-c2nc3n(c2Br)[C@H]2CC[C@@H]3C2)n1.Cc1cccc(C(=O)CBr)n1.Cc1cccc(C(=O)CN2C(=O)[C@@H]3CC[C@H]2C3)n1.O=C1N[C@H]2CC[C@@H]1C2.

What is the InChIKey of (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one?

The InChIKey is BTJUPEXMGFRFBD-NYKAJUAOSA-N. The full InChI is InChI=1S/C24H21N5O.C14H14BrN3.C14H15N3.C14H16N2O2.C8H8BrNO.C7H11NO.C6H9NO/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-9-3-2-4-12(15-9)13-8-17-11-6-5-10(7-11)14(17)16-13;1-9-3-2-4-12(15-9)13(17)8-16-11-6-5-10(7-11)14(16)18;1-6-3-2-4-7(10-6)8(11)5-9;1-9-7-5-2-3-6(4-5)8-7;8-6-4-1-2-5(3-4)7-6/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,9-10H,5-7H2,1H3;2-4,8,10-11H,5-7H2,1H3;2-4,10-11H,5-8H2,1H3;2-4H,5H2,1H3;5-6H,2-4H2,1H3;4-5H,1-3H2,(H,7,8)/t15-,16+;9-,10+;2*10-,11+;;5-,6+;4-,5+/m1111.11/s1.

What are the key properties of (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one?

(1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 1619.62 g/mol, XLogP of 16.35, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 157456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).