2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

C22H18FN3O2 — CID 162528376

IUPAC2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(F)c4)cc23)C1=O)C(N)=O
InChIInChI=1S/C22H18FN3O2/c1-12(21(25)27)10-26-11-18-16(22(26)28)6-4-13-2-3-14(8-17(13)18)15-5-7-20(24)19(23)9-15/h2-9H,1,10-11,24H2,(H2,25,27)
InChIKeyDETXZRJCXUMORV-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.23
Rot. Bonds4

About 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 162528376) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
PubChem CID162528376
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(F)c4)cc23)C1=O)C(N)=O
InChIInChI=1S/C22H18FN3O2/c1-12(21(25)27)10-26-11-18-16(22(26)28)6-4-13-2-3-14(8-17(13)18)15-5-7-20(24)19(23)9-15/h2-9H,1,10-11,24H2,(H2,25,27)
InChIKeyDETXZRJCXUMORV-UHFFFAOYSA-N
XLogP3.23
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (CID 162528376) is 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(F)c4)cc23)C1=O)C(N)=O.
What is the InChIKey of 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is DETXZRJCXUMORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-12(21(25)27)10-26-11-18-16(22(26)28)6-4-13-2-3-14(8-17(13)18)15-5-7-20(24)19(23)9-15/h2-9H,1,10-11,24H2,(H2,25,27).
What are the key properties of 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 375.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162528376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).