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

C22H22FN5O2 — CID 59002938

IUPAC8-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
SMILESCC1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)ccn1c23
InChIInChI=1S/C22H22FN5O2/c1-13-11-30-22-20(18(23)19(24)17-16(29)7-10-28(13)21(17)22)25-8-4-9-27-12-26-14-5-2-3-6-15(14)27/h2-3,5-7,10,12-13,25H,4,8-9,11,24H2,1H3
InChIKeyPPPYXTPYRBESDZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.53
Rot. Bonds5

About 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

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 59002938) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 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 Name8-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 CID59002938
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name8-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
SMILESCC1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)ccn1c23
InChIInChI=1S/C22H22FN5O2/c1-13-11-30-22-20(18(23)19(24)17-16(29)7-10-28(13)21(17)22)25-8-4-9-27-12-26-14-5-2-3-6-15(14)27/h2-3,5-7,10,12-13,25H,4,8-9,11,24H2,1H3
InChIKeyPPPYXTPYRBESDZ-UHFFFAOYSA-N
XLogP3.53
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 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 59002938) is 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 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 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 CC1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)ccn1c23.
What is the InChIKey of 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 PPPYXTPYRBESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-13-11-30-22-20(18(23)19(24)17-16(29)7-10-28(13)21(17)22)25-8-4-9-27-12-26-14-5-2-3-6-15(14)27/h2-3,5-7,10,12-13,25H,4,8-9,11,24H2,1H3.
What are the key properties of 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?
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 407.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59002938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).