1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid

C31H37FN3O4S+ — CID 158539393

IUPAC1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[2H]C1([2H])N(C)c2cccc3c2N([C@H]2CC[NH+](CCCC(=O)c4ccc(F)cc4)C[C@@H]32)C1([2H])[2H]
InChIInChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/p+1/t20-,21-;/m0./s1/i14D2,15D2;
InChIKeyLHAPOGAFBLSJJQ-PYZJXVKESA-O
MW570.74 g/mol
LogP3.74
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid

1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid (PubChem CID 158539393) has the molecular formula C31H37FN3O4S+ and a molecular weight of 570.74 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
PubChem CID158539393
Molecular FormulaC31H37FN3O4S+
Molecular Weight570.74 g/mol
Exact Mass570.27
IUPAC Name1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[2H]C1([2H])N(C)c2cccc3c2N([C@H]2CC[NH+](CCCC(=O)c4ccc(F)cc4)C[C@@H]32)C1([2H])[2H]
InChIInChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/p+1/t20-,21-;/m0./s1/i14D2,15D2;
InChIKeyLHAPOGAFBLSJJQ-PYZJXVKESA-O
XLogP3.74
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 153491540
1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-one
CID 161270909
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid (CID 158539393) is 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[2H]C1([2H])N(C)c2cccc3c2N([C@H]2CC[NH+](CCCC(=O)c4ccc(F)cc4)C[C@@H]32)C1([2H])[2H].
What is the InChIKey of 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid?
The InChIKey is LHAPOGAFBLSJJQ-PYZJXVKESA-O. The full InChI is InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/p+1/t20-,21-;/m0./s1/i14D2,15D2;.
What are the key properties of 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid?
1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid has a molecular weight of 570.74 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(10R,15S)-2,2,3,3-tetradeuterio-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158539393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).