6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one

C25H17ClFN5O — CID 151728211

IUPAC6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one
SMILESO=C1C=CC(Cl)=NC1=C1CC2(F)C=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=CC1=N2
InChIInChI=1S/C25H17ClFN5O/c26-23-8-7-22(33)24(31-23)20-13-25(27)12-19-6-5-17(30-19)10-15-2-1-14(28-15)9-16-3-4-18(29-16)11-21(20)32-25/h1-12,28-30H,13H2
InChIKeyITKHIEFLAOANFK-UHFFFAOYSA-N
MW457.90 g/mol
LogP1.44
Rot. Bonds

About 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one

6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one (PubChem CID 151728211) has the molecular formula C25H17ClFN5O and a molecular weight of 457.90 g/mol. Its IUPAC name is 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one.

Molecular Properties

Compound Name6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one
PubChem CID151728211
Molecular FormulaC25H17ClFN5O
Molecular Weight457.90 g/mol
Exact Mass457.11
IUPAC Name6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one
SMILESO=C1C=CC(Cl)=NC1=C1CC2(F)C=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=CC1=N2
InChIInChI=1S/C25H17ClFN5O/c26-23-8-7-22(33)24(31-23)20-13-25(27)12-19-6-5-17(30-19)10-15-2-1-14(28-15)9-16-3-4-18(29-16)11-21(20)32-25/h1-12,28-30H,13H2
InChIKeyITKHIEFLAOANFK-UHFFFAOYSA-N
XLogP1.44
TPSA89.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one?
The IUPAC name of 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one (CID 151728211) is 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one.
What is the SMILES notation for 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one?
The canonical SMILES for 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one is O=C1C=CC(Cl)=NC1=C1CC2(F)C=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=CC1=N2.
What is the InChIKey of 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one?
The InChIKey is ITKHIEFLAOANFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O/c26-23-8-7-22(33)24(31-23)20-13-25(27)12-19-6-5-17(30-19)10-15-2-1-14(28-15)9-16-3-4-18(29-16)11-21(20)32-25/h1-12,28-30H,13H2.
What are the key properties of 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one?
6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one has a molecular weight of 457.90 g/mol, XLogP of 1.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-fluoro-3,22,23,24-tetrahydroporphyrin-2-ylidene)pyridin-3-one is sourced from PubChem (CID 151728211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).