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

C30H33FN4O4 — CID 139225545

About (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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-pentylbenzimidazol-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 139225545) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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-pentylbenzimidazol-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: 139225545
• Molecular Formula: C30H33FN4O4
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.25
• IUPAC Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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: CCCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
• InChI: InChI=1S/C30H33FN4O4/c1-3-4-7-12-34-24-9-6-5-8-23(24)32-29(34)19-10-13-33(14-11-19)26-22(31)15-20-25-28(26)39-17-18(2)35(25)16-21(27(20)36)30(37)38/h5-6,8-9,15-16,18-19H,3-4,7,10-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1
• InChIKey: UMZQBKIEQCTVKJ-SFHVURJKSA-N
• XLogP: 5.72
• TPSA: 89.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pentylbenzimidazol-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-pentylbenzimidazol-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 139225545) is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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-pentylbenzimidazol-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-pentylbenzimidazol-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 CCCCCn1c(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-pentylbenzimidazol-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 UMZQBKIEQCTVKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-3-4-7-12-34-24-9-6-5-8-23(24)32-29(34)19-10-13-33(14-11-19)26-22(31)15-20-25-28(26)39-17-18(2)35(25)16-21(27(20)36)30(37)38/h5-6,8-9,15-16,18-19H,3-4,7,10-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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-pentylbenzimidazol-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 532.62 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-pentylbenzimidazol-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 139225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).