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

C31H26FN5O7 — CID 146463723

IUPAC7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H26FN5O7/c1-15-20(13-34-26-25(15)36(30(41)42)9-10-43-26)19-11-16-12-22(37-27(38)17-7-5-6-8-18(17)28(37)39)33-14-21(16)24(23(19)32)35-29(40)44-31(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,35,40)(H,41,42)
InChIKeyLNIQWHULCRFXBA-UHFFFAOYSA-N
MW599.58 g/mol
LogP5.77
Rot. Bonds3

About 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463723) has the molecular formula C31H26FN5O7 and a molecular weight of 599.58 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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID146463723
Molecular FormulaC31H26FN5O7
Molecular Weight599.58 g/mol
Exact Mass599.18
IUPAC Name7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H26FN5O7/c1-15-20(13-34-26-25(15)36(30(41)42)9-10-43-26)19-11-16-12-22(37-27(38)17-7-5-6-8-18(17)28(37)39)33-14-21(16)24(23(19)32)35-29(40)44-31(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,35,40)(H,41,42)
InChIKeyLNIQWHULCRFXBA-UHFFFAOYSA-N
XLogP5.77
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 55.77
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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463723) is 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is LNIQWHULCRFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O7/c1-15-20(13-34-26-25(15)36(30(41)42)9-10-43-26)19-11-16-12-22(37-27(38)17-7-5-6-8-18(17)28(37)39)33-14-21(16)24(23(19)32)35-29(40)44-31(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,35,40)(H,41,42).
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-methyl-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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 599.58 g/mol, XLogP of 5.77, 3 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-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).