(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C56H47FN4O6 — CID 23874613

About (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23874613) has the molecular formula C56H47FN4O6 and a molecular weight of 891.01 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23874613
• Molecular Formula: C56H47FN4O6
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.35
• IUPAC Name: (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
• InChI: InChI=1S/C56H47FN4O6/c1-32-51(55(2,3)57)47(28-48(63)58-30-37-11-5-4-10-36(37)26-40(58)31-62)67-56(32)43-27-39(61-46-19-9-15-35-13-7-17-42(50(35)46)53(61)65)24-25-44(43)59(54(56)66)29-33-20-22-38(23-21-33)60-45-18-8-14-34-12-6-16-41(49(34)45)52(60)64/h4-25,27,32,40,47,51,62H,26,28-31H2,1-3H3/t32-,40+,47+,51-,56+/m1/s1
• InChIKey: XTXJPIHTSPWDFY-WZNXCFKASA-N
• XLogP: 10.05
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.01
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23874613) is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12.

What is the InChIKey of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is XTXJPIHTSPWDFY-WZNXCFKASA-N. The full InChI is InChI=1S/C56H47FN4O6/c1-32-51(55(2,3)57)47(28-48(63)58-30-37-11-5-4-10-36(37)26-40(58)31-62)67-56(32)43-27-39(61-46-19-9-15-35-13-7-17-42(50(35)46)53(61)65)24-25-44(43)59(54(56)66)29-33-20-22-38(23-21-33)60-45-18-8-14-34-12-6-16-41(49(34)45)52(60)64/h4-25,27,32,40,47,51,62H,26,28-31H2,1-3H3/t32-,40+,47+,51-,56+/m1/s1.

What are the key properties of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 891.01 g/mol, XLogP of 10.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).