16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid

C19H17FN4O4 — CID 175771869

IUPAC16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid
SMILESCC1CN2c3c4c(nc5c(F)cccc35)OCCN4C(=C=O)C2CN1C(=O)O
InChIInChI=1S/C19H17FN4O4/c1-10-7-24-13(8-23(10)19(26)27)14(9-25)22-5-6-28-18-17(22)16(24)11-3-2-4-12(20)15(11)21-18/h2-4,10,13H,5-8H2,1H3,(H,26,27)
InChIKeyITAGXESQCFSIRN-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.86
Rot. Bonds

About 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid

16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid (PubChem CID 175771869) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid
PubChem CID175771869
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid
SMILESCC1CN2c3c4c(nc5c(F)cccc35)OCCN4C(=C=O)C2CN1C(=O)O
InChIInChI=1S/C19H17FN4O4/c1-10-7-24-13(8-23(10)19(26)27)14(9-25)22-5-6-28-18-17(22)16(24)11-3-2-4-12(20)15(11)21-18/h2-4,10,13H,5-8H2,1H3,(H,26,27)
InChIKeyITAGXESQCFSIRN-UHFFFAOYSA-N
XLogP1.86
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid?
The IUPAC name of 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid (CID 175771869) is 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid.
What is the SMILES notation for 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid?
The canonical SMILES for 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid is CC1CN2c3c4c(nc5c(F)cccc35)OCCN4C(=C=O)C2CN1C(=O)O.
What is the InChIKey of 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid?
The InChIKey is ITAGXESQCFSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-10-7-24-13(8-23(10)19(26)27)14(9-25)22-5-6-28-18-17(22)16(24)11-3-2-4-12(20)15(11)21-18/h2-4,10,13H,5-8H2,1H3,(H,26,27).
What are the key properties of 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid?
16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid has a molecular weight of 384.37 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaene-5-carboxylic acid is sourced from PubChem (CID 175771869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).