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

C23H22FN5O3 — CID 70670447

IUPAC11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-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)OCC2
InChIInChI=1S/C23H22FN5O3/c1-13(30)14-11-28-9-10-32-23-20(18(24)19(25)17(21(23)28)22(14)31)26-7-4-8-29-12-27-15-5-2-3-6-16(15)29/h2-3,5-6,11-12,26H,4,7-10,25H2,1H3
InChIKeyDSNIGMIUDBKDAK-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.17
Rot. Bonds6

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

11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 70670447) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID70670447
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-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)OCC2
InChIInChI=1S/C23H22FN5O3/c1-13(30)14-11-28-9-10-32-23-20(18(24)19(25)17(21(23)28)22(14)31)26-7-4-8-29-12-27-15-5-2-3-6-16(15)29/h2-3,5-6,11-12,26H,4,7-10,25H2,1H3
InChIKeyDSNIGMIUDBKDAK-UHFFFAOYSA-N
XLogP3.17
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.17
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 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 70670447) is 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-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)OCC2.
What is the InChIKey of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is DSNIGMIUDBKDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-13(30)14-11-28-9-10-32-23-20(18(24)19(25)17(21(23)28)22(14)31)26-7-4-8-29-12-27-15-5-2-3-6-16(15)29/h2-3,5-6,11-12,26H,4,7-10,25H2,1H3.
What are the key properties of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 435.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 70670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).