11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid

C18H18FN3O6 — CID 67971574

IUPAC11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)O)C2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H18FN3O6/c1-8-12-9-5-6-20-15(19)13(9)16(24)22(17(25)26)10(14(12)28-21-8)7-11(23)27-18(2,3)4/h5-6,10H,7H2,1-4H3,(H,25,26)
InChIKeyIOJWALZBZBUSSE-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.09
Rot. Bonds2

About 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid

11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid (PubChem CID 67971574) has the molecular formula C18H18FN3O6 and a molecular weight of 391.36 g/mol. Its IUPAC name is 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid.

Molecular Properties

Compound Name11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid
PubChem CID67971574
Molecular FormulaC18H18FN3O6
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC Name11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)O)C2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H18FN3O6/c1-8-12-9-5-6-20-15(19)13(9)16(24)22(17(25)26)10(14(12)28-21-8)7-11(23)27-18(2,3)4/h5-6,10H,7H2,1-4H3,(H,25,26)
InChIKeyIOJWALZBZBUSSE-UHFFFAOYSA-N
XLogP3.09
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid?
The IUPAC name of 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid (CID 67971574) is 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid.
What is the SMILES notation for 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid?
The canonical SMILES for 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid is Cc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)O)C2CC(=O)OC(C)(C)C.
What is the InChIKey of 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid?
The InChIKey is IOJWALZBZBUSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6/c1-8-12-9-5-6-20-15(19)13(9)16(24)22(17(25)26)10(14(12)28-21-8)7-11(23)27-18(2,3)4/h5-6,10H,7H2,1-4H3,(H,25,26).
What are the key properties of 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid?
11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid has a molecular weight of 391.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylic acid is sourced from PubChem (CID 67971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).