4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile

C36H29F2N5O4 — CID 177335003

IUPAC4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(/C(=C\O)c3ccc(Cc4ccc5c6c(cccc46)C(=O)N5[C@H]4CCC(=O)NC4=O)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C36H29F2N5O4/c37-27-18-24(32(20-44)42-14-12-41(13-15-42)29-8-4-21(19-39)16-28(29)38)6-5-23(27)17-22-7-9-30-34-25(22)2-1-3-26(34)36(47)43(30)31-10-11-33(45)40-35(31)46/h1-9,16,18,20,31,44H,10-15,17H2,(H,40,45,46)/b32-20-/t31-/m0/s1
InChIKeyAVZHUDIKERCCJG-BKVCTLOGSA-N
MW633.66 g/mol
LogP5.02
Rot. Bonds6

About 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 177335003) has the molecular formula C36H29F2N5O4 and a molecular weight of 633.66 g/mol. Its IUPAC name is 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID177335003
Molecular FormulaC36H29F2N5O4
Molecular Weight633.66 g/mol
Exact Mass633.22
IUPAC Name4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(/C(=C\O)c3ccc(Cc4ccc5c6c(cccc46)C(=O)N5[C@H]4CCC(=O)NC4=O)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C36H29F2N5O4/c37-27-18-24(32(20-44)42-14-12-41(13-15-42)29-8-4-21(19-39)16-28(29)38)6-5-23(27)17-22-7-9-30-34-25(22)2-1-3-26(34)36(47)43(30)31-10-11-33(45)40-35(31)46/h1-9,16,18,20,31,44H,10-15,17H2,(H,40,45,46)/b32-20-/t31-/m0/s1
InChIKeyAVZHUDIKERCCJG-BKVCTLOGSA-N
XLogP5.02
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194379
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne
CID 177335125
4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-3-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194954
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155207800
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259378
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 177335003) is 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(/C(=C\O)c3ccc(Cc4ccc5c6c(cccc46)C(=O)N5[C@H]4CCC(=O)NC4=O)c(F)c3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is AVZHUDIKERCCJG-BKVCTLOGSA-N. The full InChI is InChI=1S/C36H29F2N5O4/c37-27-18-24(32(20-44)42-14-12-41(13-15-42)29-8-4-21(19-39)16-28(29)38)6-5-23(27)17-22-7-9-30-34-25(22)2-1-3-26(34)36(47)43(30)31-10-11-33(45)40-35(31)46/h1-9,16,18,20,31,44H,10-15,17H2,(H,40,45,46)/b32-20-/t31-/m0/s1.
What are the key properties of 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 633.66 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 177335003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).