(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C24H24FN5O3 — CID 70670461

IUPAC(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@H]2C
InChIInChI=1S/C24H24FN5O3/c1-13-11-33-24-21(27-8-5-9-29-12-28-16-6-3-4-7-17(16)29)19(25)20(26)18-22(24)30(13)10-15(14(2)31)23(18)32/h3-4,6-7,10,12-13,27H,5,8-9,11,26H2,1-2H3/t13-/m1/s1
InChIKeyCOXGPOFZSDYTGU-CYBMUJFWSA-N
MW449.49 g/mol
LogP3.73
Rot. Bonds6

About (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 70670461) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID70670461
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@H]2C
InChIInChI=1S/C24H24FN5O3/c1-13-11-33-24-21(27-8-5-9-29-12-28-16-6-3-4-7-17(16)29)19(25)20(26)18-22(24)30(13)10-15(14(2)31)23(18)32/h3-4,6-7,10,12-13,27H,5,8-9,11,26H2,1-2H3/t13-/m1/s1
InChIKeyCOXGPOFZSDYTGU-CYBMUJFWSA-N
XLogP3.73
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
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)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 70670461) is (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is CC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@H]2C.
What is the InChIKey of (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is COXGPOFZSDYTGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-13-11-33-24-21(27-8-5-9-29-12-28-16-6-3-4-7-17(16)29)19(25)20(26)18-22(24)30(13)10-15(14(2)31)23(18)32/h3-4,6-7,10,12-13,27H,5,8-9,11,26H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
(2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 449.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 70670461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).