bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

C92H100F17N13O15 — CID 159078074

About bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (PubChem CID 159078074) has the molecular formula C92H100F17N13O15 and a molecular weight of 1950.85 g/mol. Its IUPAC name is bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
• PubChem CID: 159078074
• Molecular Formula: C92H100F17N13O15
• Molecular Weight: 1950.85 g/mol
• Exact Mass: 1949.72
• IUPAC Name: bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
• SMILES: CCOC(=O)CCN.CCOC(=O)Cn1nc(C(F)F)c2c1CC1CC21.CCOC(=O)Cn1nc(C(F)F)c2c1CC1CC21.CCOC(=O)Cn1nc2c(c1C(F)F)C1CC1C2.CCOC(C)=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=C1CC2CC2C1
• InChI: InChI=1S/C31H23F7N4O2.3C12H14F2N2O2.C10H8F4N2O2.C6H8O.C5H11NO2.C4H8O2/c32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-40-26)15-3-4-24(34)22(10-15)30(39)44)9-19(43)13-42-28-25(27(41-42)29(35)36)21-12-23(21)31(28,37)38;2*1-2-18-9(17)5-16-8-4-6-3-7(6)10(8)11(15-16)12(13)14;1-2-18-9(17)5-16-11(12(13)14)10-7-3-6(7)4-8(10)15-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;7-6-2-4-1-5(4)3-6;1-2-8-5(7)3-4-6;1-3-6-4(2)5/h1-5,7-8,10-11,16,21,23,29H,6,9,12-13H2,(H2,39,44);3*6-7,12H,2-5H2,1H3;3-4,9H,1-2H2,(H,17,18);4-5H,1-3H2;2-4,6H2,1H3;3H2,1-2H3/t16-,21?,23?;;;;;;;/m1......./s1
• InChIKey: KAMRZLLOCHIVER-GHVHJNHLSA-N
• XLogP: 16.29
• TPSA: 374.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.85
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?

The IUPAC name of bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (CID 159078074) is bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.

What is the SMILES notation for bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?

The canonical SMILES for bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is CCOC(=O)CCN.CCOC(=O)Cn1nc(C(F)F)c2c1CC1CC21.CCOC(=O)Cn1nc(C(F)F)c2c1CC1CC21.CCOC(=O)Cn1nc2c(c1C(F)F)C1CC1C2.CCOC(C)=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=C1CC2CC2C1.

What is the InChIKey of bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?

The InChIKey is KAMRZLLOCHIVER-GHVHJNHLSA-N. The full InChI is InChI=1S/C31H23F7N4O2.3C12H14F2N2O2.C10H8F4N2O2.C6H8O.C5H11NO2.C4H8O2/c32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-40-26)15-3-4-24(34)22(10-15)30(39)44)9-19(43)13-42-28-25(27(41-42)29(35)36)21-12-23(21)31(28,37)38;2*1-2-18-9(17)5-16-8-4-6-3-7(6)10(8)11(15-16)12(13)14;1-2-18-9(17)5-16-11(12(13)14)10-7-3-6(7)4-8(10)15-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;7-6-2-4-1-5(4)3-6;1-2-8-5(7)3-4-6;1-3-6-4(2)5/h1-5,7-8,10-11,16,21,23,29H,6,9,12-13H2,(H2,39,44);3*6-7,12H,2-5H2,1H3;3-4,9H,1-2H2,(H,17,18);4-5H,1-3H2;2-4,6H2,1H3;3H2,1-2H3/t16-,21?,23?;;;;;;;/m1......./s1.

What are the key properties of bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?

bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate has a molecular weight of 1950.85 g/mol, XLogP of 16.29, 29 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexan-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl acetate;ethyl 3-aminopropanoate;bis(ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is sourced from PubChem (CID 159078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).