1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one

C33H33FN4O — CID 162478556

IUPAC1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one
SMILES[H]/N=C1\N=C(N)c2c1cc1cc(F)cc(Nc3ccc(CC(=O)CCC)cc3)c1c2-c1cccc(CCCC)c1
InChIInChI=1S/C33H33FN4O/c1-3-5-8-20-9-6-10-22(15-20)30-29-23(18-27-31(30)33(36)38-32(27)35)17-24(34)19-28(29)37-25-13-11-21(12-14-25)16-26(39)7-4-2/h6,9-15,17-19,37H,3-5,7-8,16H2,1-2H3,(H3,35,36,38)
InChIKeyOTSTYLOPQMLPED-UHFFFAOYSA-N
MW520.65 g/mol
LogP7.69
Rot. Bonds10

About 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one

1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one (PubChem CID 162478556) has the molecular formula C33H33FN4O and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one.

Molecular Properties

Compound Name1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one
PubChem CID162478556
Molecular FormulaC33H33FN4O
Molecular Weight520.65 g/mol
Exact Mass520.26
IUPAC Name1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one
SMILES[H]/N=C1\N=C(N)c2c1cc1cc(F)cc(Nc3ccc(CC(=O)CCC)cc3)c1c2-c1cccc(CCCC)c1
InChIInChI=1S/C33H33FN4O/c1-3-5-8-20-9-6-10-22(15-20)30-29-23(18-27-31(30)33(36)38-32(27)35)17-24(34)19-28(29)37-25-13-11-21(12-14-25)16-26(39)7-4-2/h6,9-15,17-19,37H,3-5,7-8,16H2,1-2H3,(H3,35,36,38)
InChIKeyOTSTYLOPQMLPED-UHFFFAOYSA-N
XLogP7.69
TPSA91.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one?
The IUPAC name of 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one (CID 162478556) is 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one.
What is the SMILES notation for 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one?
The canonical SMILES for 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one is [H]/N=C1\N=C(N)c2c1cc1cc(F)cc(Nc3ccc(CC(=O)CCC)cc3)c1c2-c1cccc(CCCC)c1.
What is the InChIKey of 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one?
The InChIKey is OTSTYLOPQMLPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O/c1-3-5-8-20-9-6-10-22(15-20)30-29-23(18-27-31(30)33(36)38-32(27)35)17-24(34)19-28(29)37-25-13-11-21(12-14-25)16-26(39)7-4-2/h6,9-15,17-19,37H,3-5,7-8,16H2,1-2H3,(H3,35,36,38).
What are the key properties of 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one?
1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one has a molecular weight of 520.65 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-amino-9-(3-butylphenyl)-6-fluoro-3-iminobenzo[f]isoindol-8-yl]amino]phenyl]pentan-2-one is sourced from PubChem (CID 162478556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).