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

C30H33FN4O5 — CID 139225543

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139225543) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 139225543
• Molecular Formula: C30H33FN4O5
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.24
• IUPAC Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CCCOCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
• InChI: InChI=1S/C30H33FN4O5/c1-3-13-39-14-12-34-24-7-5-4-6-23(24)32-29(34)19-8-10-33(11-9-19)26-22(31)15-20-25-28(26)40-17-18(2)35(25)16-21(27(20)36)30(37)38/h4-7,15-16,18-19H,3,8-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1
• InChIKey: PRQOARMAFRHELV-SFHVURJKSA-N
• XLogP: 4.95
• TPSA: 98.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.95
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)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139225543) is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-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)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCCOCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.

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

The InChIKey is PRQOARMAFRHELV-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-3-13-39-14-12-34-24-7-5-4-6-23(24)32-29(34)19-8-10-33(11-9-19)26-22(31)15-20-25-28(26)40-17-18(2)35(25)16-21(27(20)36)30(37)38/h4-7,15-16,18-19H,3,8-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1.

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 548.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139225543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).