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

C22H24FN7O — CID 143777674

IUPAC6-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
SMILESN#Cc1cn2c3c(c(NCCCn4ccnc4)c(F)c(N)c3c1=O)NCCC21CCC1
InChIInChI=1S/C22H24FN7O/c23-16-17(25)15-20-19(18(16)27-6-2-9-29-10-8-26-13-29)28-7-5-22(3-1-4-22)30(20)12-14(11-24)21(15)31/h8,10,12-13,27-28H,1-7,9,25H2
InChIKeyFRPJFVUJBALHSE-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.99
Rot. Bonds5

About 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

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 (PubChem CID 143777674) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID143777674
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name6-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
SMILESN#Cc1cn2c3c(c(NCCCn4ccnc4)c(F)c(N)c3c1=O)NCCC21CCC1
InChIInChI=1S/C22H24FN7O/c23-16-17(25)15-20-19(18(16)27-6-2-9-29-10-8-26-13-29)28-7-5-22(3-1-4-22)30(20)12-14(11-24)21(15)31/h8,10,12-13,27-28H,1-7,9,25H2
InChIKeyFRPJFVUJBALHSE-UHFFFAOYSA-N
XLogP2.99
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.99
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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Related Compounds

2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 25264966
5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
CID 24753944
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
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
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
CID 103426816
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 166633865
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
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
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
CID 136975184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cn2c3c(c(NCCCn4ccnc4)c(F)c(N)c3c1=O)NCCC21CCC1.
What is the InChIKey of 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?
The InChIKey is FRPJFVUJBALHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c23-16-17(25)15-20-19(18(16)27-6-2-9-29-10-8-26-13-29)28-7-5-22(3-1-4-22)30(20)12-14(11-24)21(15)31/h8,10,12-13,27-28H,1-7,9,25H2.
What are the key properties of 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?
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 has a molecular weight of 421.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143777674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).