4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C36H34FN5O2+2 — CID 158193640

IUPAC4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Oc1cccc[n+]1C
InChIInChI=1S/C36H34FN5O2/c1-20(2)24-13-12-16-27-31(24)32-30(36-41(7)25-14-8-9-15-26(25)42(27)36)21(3)28(19-38-32)43-34-22(4)33(23(5)39-35(34)37)44-29-17-10-11-18-40(29)6/h8-20H,1-7H3/q+2
InChIKeyLYZQQZPESOGDDD-UHFFFAOYSA-N
MW587.70 g/mol
LogP7.61
Rot. Bonds5

About 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 158193640) has the molecular formula C36H34FN5O2+2 and a molecular weight of 587.70 g/mol. Its IUPAC name is 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID158193640
Molecular FormulaC36H34FN5O2+2
Molecular Weight587.70 g/mol
Exact Mass587.27
IUPAC Name4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Oc1cccc[n+]1C
InChIInChI=1S/C36H34FN5O2/c1-20(2)24-13-12-16-27-31(24)32-30(36-41(7)25-14-8-9-15-26(25)42(27)36)21(3)28(19-38-32)43-34-22(4)33(23(5)39-35(34)37)44-29-17-10-11-18-40(29)6/h8-20H,1-7H3/q+2
InChIKeyLYZQQZPESOGDDD-UHFFFAOYSA-N
XLogP7.61
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

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6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
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CID 127038170
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-4-ylimidazo[1,5-a]quinoxaline
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8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-3-ylimidazo[1,5-a]quinoxaline
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1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-4-ylimidazo[1,5-a]quinoxaline
CID 127038513
1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
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1-(2-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038869
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CID 127040517
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 158193640) is 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Oc1cccc[n+]1C.
What is the InChIKey of 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is LYZQQZPESOGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2/c1-20(2)24-13-12-16-27-31(24)32-30(36-41(7)25-14-8-9-15-26(25)42(27)36)21(3)28(19-38-32)43-34-22(4)33(23(5)39-35(34)37)44-29-17-10-11-18-40(29)6/h8-20H,1-7H3/q+2.
What are the key properties of 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 587.70 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)oxy-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158193640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).