6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid

C23H22FN5O4 — CID 59002878

IUPAC6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
SMILESNc1c(F)c(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3CCCO2
InChIInChI=1S/C23H22FN5O4/c24-17-18(25)16-20-22(33-10-4-9-28(20)11-13(21(16)30)23(31)32)19(17)26-7-3-8-29-12-27-14-5-1-2-6-15(14)29/h1-2,5-6,11-12,26H,3-4,7-10,25H2,(H,31,32)
InChIKeyBPVIGUWTUJKBOT-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.06
Rot. Bonds6

About 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid

6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (PubChem CID 59002878) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
PubChem CID59002878
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
SMILESNc1c(F)c(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3CCCO2
InChIInChI=1S/C23H22FN5O4/c24-17-18(25)16-20-22(33-10-4-9-28(20)11-13(21(16)30)23(31)32)19(17)26-7-3-8-29-12-27-14-5-1-2-6-15(14)29/h1-2,5-6,11-12,26H,3-4,7-10,25H2,(H,31,32)
InChIKeyBPVIGUWTUJKBOT-UHFFFAOYSA-N
XLogP3.06
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?
The IUPAC name of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (CID 59002878) is 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid.
What is the SMILES notation for 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?
The canonical SMILES for 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid is Nc1c(F)c(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3CCCO2.
What is the InChIKey of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?
The InChIKey is BPVIGUWTUJKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c24-17-18(25)16-20-22(33-10-4-9-28(20)11-13(21(16)30)23(31)32)19(17)26-7-3-8-29-12-27-14-5-1-2-6-15(14)29/h1-2,5-6,11-12,26H,3-4,7-10,25H2,(H,31,32).
What are the key properties of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?
6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid has a molecular weight of 451.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid is sourced from PubChem (CID 59002878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).