2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C62H62F2N2O8S2 — CID 58769576

About 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769576) has the molecular formula C62H62F2N2O8S2 and a molecular weight of 1065.31 g/mol. Its IUPAC name is 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769576
• Molecular Formula: C62H62F2N2O8S2
• Molecular Weight: 1065.31 g/mol
• Exact Mass: 1064.39
• IUPAC Name: 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: N#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(O)(O)CC5CC6CCC5C6)cc(S(=O)(O)(O)CC5CC6CCC5C6)c4c3)c(CCC3CC4CCC3C4)c2)c1
• InChI: InChI=1S/C62H62F2N2O8S2/c63-58-5-1-3-51(56(58)32-65)44-16-19-53(52-4-2-6-59(64)57(52)33-66)55(29-44)62(67)46-17-20-60(45(27-46)14-13-40-22-36-7-10-39(40)21-36)74-49-18-15-43-28-50(75(68,69,70)34-47-25-37-8-11-41(47)23-37)31-61(54(43)30-49)76(71,72,73)35-48-26-38-9-12-42(48)24-38/h1-6,15-20,27-31,36-42,47-48H,7-14,21-26,34-35H2,(H2,68,69,70)(H2,71,72,73)
• InChIKey: WXTIXRIRNSUUJP-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.31
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769576) is 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(O)(O)CC5CC6CCC5C6)cc(S(=O)(O)(O)CC5CC6CCC5C6)c4c3)c(CCC3CC4CCC3C4)c2)c1.

What is the InChIKey of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is WXTIXRIRNSUUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62F2N2O8S2/c63-58-5-1-3-51(56(58)32-65)44-16-19-53(52-4-2-6-59(64)57(52)33-66)55(29-44)62(67)46-17-20-60(45(27-46)14-13-40-22-36-7-10-39(40)21-36)74-49-18-15-43-28-50(75(68,69,70)34-47-25-37-8-11-41(47)23-37)31-61(54(43)30-49)76(71,72,73)35-48-26-38-9-12-42(48)24-38/h1-6,15-20,27-31,36-42,47-48H,7-14,21-26,34-35H2,(H2,68,69,70)(H2,71,72,73).

What are the key properties of 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 1065.31 g/mol, XLogP of 14.71, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).