6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H23FN4O4 — CID 67769692

About 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 67769692) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 67769692
• Molecular Formula: C21H23FN4O4
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.17
• IUPAC Name: 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CN1COc2c(N3CC4C=CCC(CN)C4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H23FN4O4/c1-24-10-30-20-17-13(19(27)15(21(28)29)9-26(17)24)5-16(22)18(20)25-7-12-4-2-3-11(6-23)14(12)8-25/h2,4-5,9,11-12,14H,3,6-8,10,23H2,1H3,(H,28,29)
• InChIKey: JJEUZCWLDPWZIC-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 101.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 67769692) is 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CN1COc2c(N3CC4C=CCC(CN)C4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is JJEUZCWLDPWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-24-10-30-20-17-13(19(27)15(21(28)29)9-26(17)24)5-16(22)18(20)25-7-12-4-2-3-11(6-23)14(12)8-25/h2,4-5,9,11-12,14H,3,6-8,10,23H2,1H3,(H,28,29).

What are the key properties of 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 67769692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).