6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one

C39H36F2N4O2 — CID 155207587

IUPAC6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
SMILESC/N=C/c1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5Cc4ccc(OC)cc4)cc3F)CC2)c(F)c1
InChIInChI=1S/C39H36F2N4O2/c1-42-23-28-9-14-36(35(41)22-28)44-18-16-43(17-19-44)25-30-10-6-27(21-34(30)40)20-29-11-15-37-38-32(29)4-3-5-33(38)39(46)45(37)24-26-7-12-31(47-2)13-8-26/h3-15,21-23H,16-20,24-25H2,1-2H3/b42-23+
InChIKeyAIGUFEWGKOXKDF-SNDAAJCPSA-N
MW630.74 g/mol
LogP7.25
Rot. Bonds9

About 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one

6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one (PubChem CID 155207587) has the molecular formula C39H36F2N4O2 and a molecular weight of 630.74 g/mol. Its IUPAC name is 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
PubChem CID155207587
Molecular FormulaC39H36F2N4O2
Molecular Weight630.74 g/mol
Exact Mass630.28
IUPAC Name6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
SMILESC/N=C/c1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5Cc4ccc(OC)cc4)cc3F)CC2)c(F)c1
InChIInChI=1S/C39H36F2N4O2/c1-42-23-28-9-14-36(35(41)22-28)44-18-16-43(17-19-44)25-30-10-6-27(21-34(30)40)20-29-11-15-37-38-32(29)4-3-5-33(38)39(46)45(37)24-26-7-12-31(47-2)13-8-26/h3-15,21-23H,16-20,24-25H2,1-2H3/b42-23+
InChIKeyAIGUFEWGKOXKDF-SNDAAJCPSA-N
XLogP7.25
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one (CID 155207587) is 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one is C/N=C/c1ccc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)N5Cc4ccc(OC)cc4)cc3F)CC2)c(F)c1.
What is the InChIKey of 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The InChIKey is AIGUFEWGKOXKDF-SNDAAJCPSA-N. The full InChI is InChI=1S/C39H36F2N4O2/c1-42-23-28-9-14-36(35(41)22-28)44-18-16-43(17-19-44)25-30-10-6-27(21-34(30)40)20-29-11-15-37-38-32(29)4-3-5-33(38)39(46)45(37)24-26-7-12-31(47-2)13-8-26/h3-15,21-23H,16-20,24-25H2,1-2H3/b42-23+.
What are the key properties of 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one has a molecular weight of 630.74 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155207587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).