(2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C29H31FN4O5 — CID 139225542

About (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139225542) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 139225542
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CCOCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
• InChI: InChI=1S/C29H31FN4O5/c1-3-38-13-12-33-23-7-5-4-6-22(23)31-28(33)18-8-10-32(11-9-18)25-21(30)14-19-24-27(25)39-16-17(2)34(24)15-20(26(19)35)29(36)37/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3,(H,36,37)/t17-/m0/s1
• InChIKey: OQMDPQKRHAVVNU-KRWDZBQOSA-N
• XLogP: 4.56
• TPSA: 98.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139225542) is (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCOCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.

What is the InChIKey of (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is OQMDPQKRHAVVNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-3-38-13-12-33-23-7-5-4-6-22(23)31-28(33)18-8-10-32(11-9-18)25-21(30)14-19-24-27(25)39-16-17(2)34(24)15-20(26(19)35)29(36)37/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3,(H,36,37)/t17-/m0/s1.

What are the key properties of (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139225542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).