[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate

C34H47FN3O3+ — CID 118697627

IUPAC[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate
SMILESCCCC(C)(CCC)C(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C34H47FN3O3/c1-5-17-34(3,18-6-2)33(40)41-24-38(21-8-11-31(39)25-12-14-26(35)15-13-25)22-16-29-28(23-38)27-9-7-10-30-32(27)37(29)20-19-36(30)4/h7,9-10,12-15,28-29H,5-6,8,11,16-24H2,1-4H3/q+1/t28-,29-,38?/m0/s1
InChIKeyXJZYUNBTFVGEOG-KBAQHSDHSA-N
MW564.77 g/mol
LogP6.54
Rot. Bonds12

About [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate

[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate (PubChem CID 118697627) has the molecular formula C34H47FN3O3+ and a molecular weight of 564.77 g/mol. Its IUPAC name is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate.

Molecular Properties

Compound Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate
PubChem CID118697627
Molecular FormulaC34H47FN3O3+
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate
SMILESCCCC(C)(CCC)C(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C34H47FN3O3/c1-5-17-34(3,18-6-2)33(40)41-24-38(21-8-11-31(39)25-12-14-26(35)15-13-25)22-16-29-28(23-38)27-9-7-10-30-32(27)37(29)20-19-36(30)4/h7,9-10,12-15,28-29H,5-6,8,11,16-24H2,1-4H3/q+1/t28-,29-,38?/m0/s1
InChIKeyXJZYUNBTFVGEOG-KBAQHSDHSA-N
XLogP6.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate?
The IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate (CID 118697627) is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate.
What is the SMILES notation for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate?
The canonical SMILES for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate is CCCC(C)(CCC)C(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.
What is the InChIKey of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate?
The InChIKey is XJZYUNBTFVGEOG-KBAQHSDHSA-N. The full InChI is InChI=1S/C34H47FN3O3/c1-5-17-34(3,18-6-2)33(40)41-24-38(21-8-11-31(39)25-12-14-26(35)15-13-25)22-16-29-28(23-38)27-9-7-10-30-32(27)37(29)20-19-36(30)4/h7,9-10,12-15,28-29H,5-6,8,11,16-24H2,1-4H3/q+1/t28-,29-,38?/m0/s1.
What are the key properties of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate?
[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate has a molecular weight of 564.77 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl 2-methyl-2-propylpentanoate is sourced from PubChem (CID 118697627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).