2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

C21H16FN3O2 — CID 162529140

IUPAC2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(F)cn4)cc23)C1=O)C(N)=O
InChIInChI=1S/C21H16FN3O2/c1-12(20(23)26)10-25-11-18-16(21(25)27)6-4-13-2-3-14(8-17(13)18)19-7-5-15(22)9-24-19/h2-9H,1,10-11H2,(H2,23,26)
InChIKeyKHIPLMKJYAZUBO-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.04
Rot. Bonds4

About 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 162529140) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
PubChem CID162529140
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(F)cn4)cc23)C1=O)C(N)=O
InChIInChI=1S/C21H16FN3O2/c1-12(20(23)26)10-25-11-18-16(21(25)27)6-4-13-2-3-14(8-17(13)18)19-7-5-15(22)9-24-19/h2-9H,1,10-11H2,(H2,23,26)
InChIKeyKHIPLMKJYAZUBO-UHFFFAOYSA-N
XLogP3.04
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (CID 162529140) is 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(ccc3ccc(-c4ccc(F)cn4)cc23)C1=O)C(N)=O.
What is the InChIKey of 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is KHIPLMKJYAZUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-12(20(23)26)10-25-11-18-16(21(25)27)6-4-13-2-3-14(8-17(13)18)19-7-5-15(22)9-24-19/h2-9H,1,10-11H2,(H2,23,26).
What are the key properties of 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 361.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162529140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).