5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

C28H42FN6O3+3 — CID 153347064

IUPAC5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESC=Cc1cccc2[n+]1CN(C)CCN(Cc1cccc3[n+]1COC3=O)CCN(C)CC[N+](F)(CCOC)C2
InChIInChI=1S/C28H42FN6O3/c1-5-24-8-6-10-26-21-35(29,18-19-37-4)17-16-30(2)12-14-32(15-13-31(3)22-33(24)26)20-25-9-7-11-27-28(36)38-23-34(25)27/h5-11H,1,12-23H2,2-4H3/q+3
InChIKeyKCXMOUDWLMWUNI-UHFFFAOYSA-N
MW529.68 g/mol
LogP1.22
Rot. Bonds6

About 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (PubChem CID 153347064) has the molecular formula C28H42FN6O3+3 and a molecular weight of 529.68 g/mol. Its IUPAC name is 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.

Molecular Properties

Compound Name5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
PubChem CID153347064
Molecular FormulaC28H42FN6O3+3
Molecular Weight529.68 g/mol
Exact Mass529.33
IUPAC Name5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESC=Cc1cccc2[n+]1CN(C)CCN(Cc1cccc3[n+]1COC3=O)CCN(C)CC[N+](F)(CCOC)C2
InChIInChI=1S/C28H42FN6O3/c1-5-24-8-6-10-26-21-35(29,18-19-37-4)17-16-30(2)12-14-32(15-13-31(3)22-33(24)26)20-25-9-7-11-27-28(36)38-23-34(25)27/h5-11H,1,12-23H2,2-4H3/q+3
InChIKeyKCXMOUDWLMWUNI-UHFFFAOYSA-N
XLogP1.22
TPSA53.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one with MolForge

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Related Compounds

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Methyl 6-[(4,4-difluoropiperidin-1-yl)methyl]pyridine-2-carboxylate
CID 167493545
Methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
CID 178006756
Methyl 4-fluoro-6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate
CID 178006767
6,14-Dimethyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 85684969
methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
CID 139137421
methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
CID 139143290
Methyl 6-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylate
CID 56750220
Diethyl [2,2'-bipyridine]-6,6'-dicarboxylate
CID 10685605
Butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate
CID 15892760
Methyl 6-(pyrrolidin-1-ylmethyl)picolinate
CID 15123266
Tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 58567043

Frequently Asked Questions

What is the IUPAC name of 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The IUPAC name of 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (CID 153347064) is 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.
What is the SMILES notation for 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The canonical SMILES for 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is C=Cc1cccc2[n+]1CN(C)CCN(Cc1cccc3[n+]1COC3=O)CCN(C)CC[N+](F)(CCOC)C2.
What is the InChIKey of 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The InChIKey is KCXMOUDWLMWUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN6O3/c1-5-24-8-6-10-26-21-35(29,18-19-37-4)17-16-30(2)12-14-32(15-13-31(3)22-33(24)26)20-25-9-7-11-27-28(36)38-23-34(25)27/h5-11H,1,12-23H2,2-4H3/q+3.
What are the key properties of 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one has a molecular weight of 529.68 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is sourced from PubChem (CID 153347064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).