8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C24H24FN5O4 — CID 59002931

IUPAC8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C24H24FN5O4/c1-24(2)11-34-22-19(27-8-5-9-29-12-28-14-6-3-4-7-15(14)29)17(25)18(26)16-20(22)30(24)10-13(21(16)31)23(32)33/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3,(H,32,33)
InChIKeyDVFKHSHYZOCUJT-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.40
Rot. Bonds6

About 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002931) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID59002931
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C24H24FN5O4/c1-24(2)11-34-22-19(27-8-5-9-29-12-28-14-6-3-4-7-15(14)29)17(25)18(26)16-20(22)30(24)10-13(21(16)31)23(32)33/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3,(H,32,33)
InChIKeyDVFKHSHYZOCUJT-UHFFFAOYSA-N
XLogP3.40
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.40
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 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-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 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002931) is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-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 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-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 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is DVFKHSHYZOCUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-24(2)11-34-22-19(27-8-5-9-29-12-28-14-6-3-4-7-15(14)29)17(25)18(26)16-20(22)30(24)10-13(21(16)31)23(32)33/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3,(H,32,33).
What are the key properties of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-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 465.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-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 59002931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).