8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide

C22H25FN6O2 — CID 66935242

IUPAC8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide
SMILES[H]/N=C(\N)c1cn2c3c(c(CCCn4ccnc4)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C22H25FN6O2/c23-16-13(4-3-8-28-9-7-27-12-28)20-18-15(17(16)24)19(30)14(21(25)26)10-29(18)22(11-31-20)5-1-2-6-22/h7,9-10,12H,1-6,8,11,24H2,(H3,25,26)
InChIKeyAGMJUOXHSHIDEK-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.50
Rot. Bonds5

About 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide

8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide (PubChem CID 66935242) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide.

Molecular Properties

Compound Name8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide
PubChem CID66935242
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide
SMILES[H]/N=C(\N)c1cn2c3c(c(CCCn4ccnc4)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C22H25FN6O2/c23-16-13(4-3-8-28-9-7-27-12-28)20-18-15(17(16)24)19(30)14(21(25)26)10-29(18)22(11-31-20)5-1-2-6-22/h7,9-10,12H,1-6,8,11,24H2,(H3,25,26)
InChIKeyAGMJUOXHSHIDEK-UHFFFAOYSA-N
XLogP2.50
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134863
6-amino-7-fluoro-8-(3-imidazol-1-ylpropylamino)-4-oxospiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbonitrile
CID 143777674
8-amino-7-fluoro-10-oxo-6-(2-piperidin-1-ylsulfonylethylamino)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25252892
8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25255078
11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134734
8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 70275467
8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25253046
11-acetyl-8-amino-7-fluoro-6-[2-(3-phenylpyrrolidin-1-yl)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134814
8-amino-6-(3-imidazol-1-ylpropylamino)-2,2,7-trimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 143541615
5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
CID 24753944
8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 135878198
6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25254139

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide?
The IUPAC name of 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide (CID 66935242) is 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide.
What is the SMILES notation for 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide?
The canonical SMILES for 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide is [H]/N=C(\N)c1cn2c3c(c(CCCn4ccnc4)c(F)c(N)c3c1=O)OCC21CCCC1.
What is the InChIKey of 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide?
The InChIKey is AGMJUOXHSHIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c23-16-13(4-3-8-28-9-7-27-12-28)20-18-15(17(16)24)19(30)14(21(25)26)10-29(18)22(11-31-20)5-1-2-6-22/h7,9-10,12H,1-6,8,11,24H2,(H3,25,26).
What are the key properties of 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide?
8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide has a molecular weight of 424.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-6-(3-imidazol-1-ylpropyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclopentane]-11-carboximidamide is sourced from PubChem (CID 66935242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).