(2S)-6-[4-[1-(3-ethoxypropyl)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

C30H33FN4O5 — CID 139225544

IUPAC(2S)-6-[4-[1-(3-ethoxypropyl)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
SMILESCCOCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C30H33FN4O5/c1-3-39-14-6-11-34-24-8-5-4-7-23(24)32-29(34)19-9-12-33(13-10-19)26-22(31)15-20-25-28(26)40-17-18(2)35(25)16-21(27(20)36)30(37)38/h4-5,7-8,15-16,18-19H,3,6,9-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1
InChIKeyBFEGZRPUVPGCSC-SFHVURJKSA-N
MW548.62 g/mol
LogP4.95
Rot. Bonds8

About (2S)-6-[4-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)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 139225544) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S)-6-[4-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)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 CID139225544
Molecular FormulaC30H33FN4O5
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Name(2S)-6-[4-[1-(3-ethoxypropyl)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
SMILESCCOCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C30H33FN4O5/c1-3-39-14-6-11-34-24-8-5-4-7-23(24)32-29(34)19-9-12-33(13-10-19)26-22(31)15-20-25-28(26)40-17-18(2)35(25)16-21(27(20)36)30(37)38/h4-5,7-8,15-16,18-19H,3,6,9-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1
InChIKeyBFEGZRPUVPGCSC-SFHVURJKSA-N
XLogP4.95
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-[4-[1-(3-ethoxypropyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)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 139225544) is (2S)-6-[4-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)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-(3-ethoxypropyl)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 CCOCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.
What is the InChIKey of (2S)-6-[4-[1-(3-ethoxypropyl)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 BFEGZRPUVPGCSC-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-3-39-14-6-11-34-24-8-5-4-7-23(24)32-29(34)19-9-12-33(13-10-19)26-22(31)15-20-25-28(26)40-17-18(2)35(25)16-21(27(20)36)30(37)38/h4-5,7-8,15-16,18-19H,3,6,9-14,17H2,1-2H3,(H,37,38)/t18-/m0/s1.
What are the key properties of (2S)-6-[4-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)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 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)-6-[4-[1-(3-ethoxypropyl)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 139225544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).