7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C26H16ClFN4O5 — CID 146463899

IUPAC7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C26H16ClFN4O5/c1-12-17(10-30-23-22(12)31(26(35)36)6-7-37-23)16-8-13-9-19(29-11-18(13)20(27)21(16)28)32-24(33)14-4-2-3-5-15(14)25(32)34/h2-5,8-11H,6-7H2,1H3,(H,35,36)
InChIKeyCKGXNCHQTBTTLV-UHFFFAOYSA-N
MW518.89 g/mol
LogP5.08
Rot. Bonds2

About 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463899) has the molecular formula C26H16ClFN4O5 and a molecular weight of 518.89 g/mol. Its IUPAC name is 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID146463899
Molecular FormulaC26H16ClFN4O5
Molecular Weight518.89 g/mol
Exact Mass518.08
IUPAC Name7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C26H16ClFN4O5/c1-12-17(10-30-23-22(12)31(26(35)36)6-7-37-23)16-8-13-9-19(29-11-18(13)20(27)21(16)28)32-24(33)14-4-2-3-5-15(14)25(32)34/h2-5,8-11H,6-7H2,1H3,(H,35,36)
InChIKeyCKGXNCHQTBTTLV-UHFFFAOYSA-N
XLogP5.08
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The IUPAC name of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463899) is 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.
What is the SMILES notation for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The canonical SMILES for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2.
What is the InChIKey of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is CKGXNCHQTBTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4O5/c1-12-17(10-30-23-22(12)31(26(35)36)6-7-37-23)16-8-13-9-19(29-11-18(13)20(27)21(16)28)32-24(33)14-4-2-3-5-15(14)25(32)34/h2-5,8-11H,6-7H2,1H3,(H,35,36).
What are the key properties of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 518.89 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).