6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid

C25H26FN5O4 — CID 59003023

IUPAC6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1
InChIInChI=1S/C25H26FN5O4/c1-25(2)11-31-10-14(24(33)34)22(32)17-19(27)18(26)20(23(21(17)31)35-12-25)28-8-5-9-30-13-29-15-6-3-4-7-16(15)30/h3-4,6-7,10,13,28H,5,8-9,11-12,27H2,1-2H3,(H,33,34)
InChIKeyRYBYOKIZLWXKHC-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.69
Rot. Bonds6

About 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-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-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (PubChem CID 59003023) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-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-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
PubChem CID59003023
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1
InChIInChI=1S/C25H26FN5O4/c1-25(2)11-31-10-14(24(33)34)22(32)17-19(27)18(26)20(23(21(17)31)35-12-25)28-8-5-9-30-13-29-15-6-3-4-7-16(15)30/h3-4,6-7,10,13,28H,5,8-9,11-12,27H2,1-2H3,(H,33,34)
InChIKeyRYBYOKIZLWXKHC-UHFFFAOYSA-N
XLogP3.69
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.69
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-12,12-dimethyl-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-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (CID 59003023) is 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-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-12,12-dimethyl-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-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid is CC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1.
What is the InChIKey of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?
The InChIKey is RYBYOKIZLWXKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-25(2)11-31-10-14(24(33)34)22(32)17-19(27)18(26)20(23(21(17)31)35-12-25)28-8-5-9-30-13-29-15-6-3-4-7-16(15)30/h3-4,6-7,10,13,28H,5,8-9,11-12,27H2,1-2H3,(H,33,34).
What are the key properties of 6-amino-8-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-12,12-dimethyl-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-12,12-dimethyl-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 479.51 g/mol, XLogP of 3.69, 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-12,12-dimethyl-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 59003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).