(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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

C23H22FN5O4 — CID 59002840

IUPAC(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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
SMILESC[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C23H22FN5O4/c1-12-10-33-22-19(26-7-4-8-28-11-27-14-5-2-3-6-15(14)28)17(24)18(25)16-20(22)29(12)9-13(21(16)30)23(31)32/h2-3,5-6,9,11-12,26H,4,7-8,10,25H2,1H3,(H,31,32)/t12-/m0/s1
InChIKeyWRJHMIATVXBTAC-LBPRGKRZSA-N
MW451.46 g/mol
LogP3.23
Rot. Bonds6

About (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 59002840) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 CID59002840
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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
SMILESC[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C23H22FN5O4/c1-12-10-33-22-19(26-7-4-8-28-11-27-14-5-2-3-6-15(14)28)17(24)18(25)16-20(22)29(12)9-13(21(16)30)23(31)32/h2-3,5-6,9,11-12,26H,4,7-8,10,25H2,1H3,(H,31,32)/t12-/m0/s1
InChIKeyWRJHMIATVXBTAC-LBPRGKRZSA-N
XLogP3.23
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 ≤ 53.23
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 (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 59002840) is (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 C[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 WRJHMIATVXBTAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-12-10-33-22-19(26-7-4-8-28-11-27-14-5-2-3-6-15(14)28)17(24)18(25)16-20(22)29(12)9-13(21(16)30)23(31)32/h2-3,5-6,9,11-12,26H,4,7-8,10,25H2,1H3,(H,31,32)/t12-/m0/s1.
What are the key properties of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 451.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 59002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).