[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

C26H31FN4O7 — CID 67722956

IUPAC[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
SMILESCN1COc2c(N3CC4C=CCC(CNC(=O)OC(C)(C)C)C4C3)c(F)cc3c(=O)c(OC(=O)O)cn1c23
InChIInChI=1S/C26H31FN4O7/c1-26(2,3)38-24(33)28-9-14-6-5-7-15-10-30(11-17(14)15)21-18(27)8-16-20-23(21)36-13-29(4)31(20)12-19(22(16)32)37-25(34)35/h5,7-8,12,14-15,17H,6,9-11,13H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyOPPMNRYIBBCRKH-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.27
Rot. Bonds4

About [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (PubChem CID 67722956) has the molecular formula C26H31FN4O7 and a molecular weight of 530.55 g/mol. Its IUPAC name is [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
PubChem CID67722956
Molecular FormulaC26H31FN4O7
Molecular Weight530.55 g/mol
Exact Mass530.22
IUPAC Name[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
SMILESCN1COc2c(N3CC4C=CCC(CNC(=O)OC(C)(C)C)C4C3)c(F)cc3c(=O)c(OC(=O)O)cn1c23
InChIInChI=1S/C26H31FN4O7/c1-26(2,3)38-24(33)28-9-14-6-5-7-15-10-30(11-17(14)15)21-18(27)8-16-20-23(21)36-13-29(4)31(20)12-19(22(16)32)37-25(34)35/h5,7-8,12,14-15,17H,6,9-11,13H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyOPPMNRYIBBCRKH-UHFFFAOYSA-N
XLogP3.27
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The IUPAC name of [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (CID 67722956) is [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.
What is the SMILES notation for [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The canonical SMILES for [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is CN1COc2c(N3CC4C=CCC(CNC(=O)OC(C)(C)C)C4C3)c(F)cc3c(=O)c(OC(=O)O)cn1c23.
What is the InChIKey of [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The InChIKey is OPPMNRYIBBCRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O7/c1-26(2,3)38-24(33)28-9-14-6-5-7-15-10-30(11-17(14)15)21-18(27)8-16-20-23(21)36-13-29(4)31(20)12-19(22(16)32)37-25(34)35/h5,7-8,12,14-15,17H,6,9-11,13H2,1-4H3,(H,28,33)(H,34,35).
What are the key properties of [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
[7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate has a molecular weight of 530.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-2-methyl-6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is sourced from PubChem (CID 67722956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).