7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C32H28FN5O7 — CID 146463439

IUPAC7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C32H28FN5O7/c1-5-17-22(15-35-27-26(17)37(31(42)43)10-11-44-27)20-12-16-13-23(38-28(39)18-8-6-7-9-19(18)29(38)40)34-14-21(16)25(24(20)33)36-30(41)45-32(2,3)4/h6-9,12-15H,5,10-11H2,1-4H3,(H,36,41)(H,42,43)
InChIKeyGUDUVLUCRMNDIQ-UHFFFAOYSA-N
MW613.60 g/mol
LogP6.02
Rot. Bonds4

About 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463439) has the molecular formula C32H28FN5O7 and a molecular weight of 613.60 g/mol. Its IUPAC name is 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID146463439
Molecular FormulaC32H28FN5O7
Molecular Weight613.60 g/mol
Exact Mass613.20
IUPAC Name7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C32H28FN5O7/c1-5-17-22(15-35-27-26(17)37(31(42)43)10-11-44-27)20-12-16-13-23(38-28(39)18-8-6-7-9-19(18)29(38)40)34-14-21(16)25(24(20)33)36-30(41)45-32(2,3)4/h6-9,12-15H,5,10-11H2,1-4H3,(H,36,41)(H,42,43)
InChIKeyGUDUVLUCRMNDIQ-UHFFFAOYSA-N
XLogP6.02
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463439) is 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.
What is the SMILES notation for 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The canonical SMILES for 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is CCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.
What is the InChIKey of 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is GUDUVLUCRMNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O7/c1-5-17-22(15-35-27-26(17)37(31(42)43)10-11-44-27)20-12-16-13-23(38-28(39)18-8-6-7-9-19(18)29(38)40)34-14-21(16)25(24(20)33)36-30(41)45-32(2,3)4/h6-9,12-15H,5,10-11H2,1-4H3,(H,36,41)(H,42,43).
What are the key properties of 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 613.60 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).