N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide

About N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide

N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide (PubChem CID 2002398) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide.

Molecular Properties

Compound Name	N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide
PubChem CID	2002398
Molecular Formula	C25H22FN5O3
Molecular Weight	459.48 g/mol
Exact Mass	459.17
IUPAC Name	N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide
SMILES	CC(C)OCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21
InChI	InChI=1S/C25H22FN5O3/c1-16(2)34-12-6-11-31-22(29-24(32)17-7-5-8-19(26)13-17)18(15-27)14-20-23(31)28-21-9-3-4-10-30(21)25(20)33/h3-5,7-10,13-14,16H,6,11-12H2,1-2H3/b29-22+
InChIKey	URVOCIUXKIKUBW-QUPMIFSKSA-N
XLogP	3.22
TPSA	101.75 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide?

The IUPAC name of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide (CID 2002398) is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide.

What is the SMILES notation for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide?

The canonical SMILES for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide is CC(C)OCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide?

The InChIKey is URVOCIUXKIKUBW-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-16(2)34-12-6-11-31-22(29-24(32)17-7-5-8-19(26)13-17)18(15-27)14-20-23(31)28-21-9-3-4-10-30(21)25(20)33/h3-5,7-10,13-14,16H,6,11-12H2,1-2H3/b29-22+.

What are the key properties of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide?

N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide has a molecular weight of 459.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-fluorobenzamide is sourced from PubChem (CID 2002398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).