3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one

C19H25F2N4O+ — CID 123851028

IUPAC3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one
SMILESCc1ccc(F)c(CC(N)CC(=O)N2CC[N+]3=C(C(C)(C)F)N=C3C2)c1
InChIInChI=1S/C19H25F2N4O/c1-12-4-5-15(20)13(8-12)9-14(22)10-17(26)24-6-7-25-16(11-24)23-18(25)19(2,3)21/h4-5,8,14H,6-7,9-11,22H2,1-3H3/q+1
InChIKeyVKSATZUUFWSING-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.81
Rot. Bonds5

About 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one

3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one (PubChem CID 123851028) has the molecular formula C19H25F2N4O+ and a molecular weight of 363.43 g/mol. Its IUPAC name is 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one
PubChem CID123851028
Molecular FormulaC19H25F2N4O+
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one
SMILESCc1ccc(F)c(CC(N)CC(=O)N2CC[N+]3=C(C(C)(C)F)N=C3C2)c1
InChIInChI=1S/C19H25F2N4O/c1-12-4-5-15(20)13(8-12)9-14(22)10-17(26)24-6-7-25-16(11-24)23-18(25)19(2,3)21/h4-5,8,14H,6-7,9-11,22H2,1-3H3/q+1
InChIKeyVKSATZUUFWSING-UHFFFAOYSA-N
XLogP1.81
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one with MolForge

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Related Compounds

3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143828355
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10200270
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
CID 23645938
3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide
CID 142930491
1-[8-(trifluoromethyl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
CID 123498082
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-ethenyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 131738206
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
CID 10403178
3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one
CID 143807532
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 86647024

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one (CID 123851028) is 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one is Cc1ccc(F)c(CC(N)CC(=O)N2CC[N+]3=C(C(C)(C)F)N=C3C2)c1.
What is the InChIKey of 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one?
The InChIKey is VKSATZUUFWSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N4O/c1-12-4-5-15(20)13(8-12)9-14(22)10-17(26)24-6-7-25-16(11-24)23-18(25)19(2,3)21/h4-5,8,14H,6-7,9-11,22H2,1-3H3/q+1.
What are the key properties of 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one?
3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one has a molecular weight of 363.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one is sourced from PubChem (CID 123851028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).