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

C25H26FN5O4 — CID 59002844

IUPAC(2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)[C@@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H26FN5O4/c1-13(2)17-11-35-24-21(28-8-5-9-30-12-29-15-6-3-4-7-16(15)30)19(26)20(27)18-22(24)31(17)10-14(23(18)32)25(33)34/h3-4,6-7,10,12-13,17,28H,5,8-9,11,27H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyNPEGXJFFTWAJIT-KRWDZBQOSA-N
MW479.51 g/mol
LogP3.86
Rot. Bonds7

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

(2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002844) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID59002844
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name(2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)[C@@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H26FN5O4/c1-13(2)17-11-35-24-21(28-8-5-9-30-12-29-15-6-3-4-7-16(15)30)19(26)20(27)18-22(24)31(17)10-14(23(18)32)25(33)34/h3-4,6-7,10,12-13,17,28H,5,8-9,11,27H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyNPEGXJFFTWAJIT-KRWDZBQOSA-N
XLogP3.86
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.86
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 (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002844) is (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-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 (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(C)[C@@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is NPEGXJFFTWAJIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-13(2)17-11-35-24-21(28-8-5-9-30-12-29-15-6-3-4-7-16(15)30)19(26)20(27)18-22(24)31(17)10-14(23(18)32)25(33)34/h3-4,6-7,10,12-13,17,28H,5,8-9,11,27H2,1-2H3,(H,33,34)/t17-/m0/s1.
What are the key properties of (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-10-oxo-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 59002844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).