4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene

C23H14F2N3O+ — CID 71145604

IUPAC4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
SMILESC[n+]1c2c3c(cccc3c3cc(F)c(-c4cn[nH]c4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C23H13F2N3O/c1-28-19-9-15(12-10-26-27-11-12)18(25)8-16(19)14-3-2-4-21-22(14)23(28)17-7-13(24)5-6-20(17)29-21/h2-11H,1H3/p+1
InChIKeyLXRGTRKDTNSNOS-UHFFFAOYSA-O
MW386.38 g/mol
LogP5.26
Rot. Bonds1

About 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene

4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene (PubChem CID 71145604) has the molecular formula C23H14F2N3O+ and a molecular weight of 386.38 g/mol. Its IUPAC name is 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
PubChem CID71145604
Molecular FormulaC23H14F2N3O+
Molecular Weight386.38 g/mol
Exact Mass386.11
IUPAC Name4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
SMILESC[n+]1c2c3c(cccc3c3cc(F)c(-c4cn[nH]c4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C23H13F2N3O/c1-28-19-9-15(12-10-26-27-11-12)18(25)8-16(19)14-3-2-4-21-22(14)23(28)17-7-13(24)5-6-20(17)29-21/h2-11H,1H3/p+1
InChIKeyLXRGTRKDTNSNOS-UHFFFAOYSA-O
XLogP5.26
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,18-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71144937
4,18-difluoro-20-methyl-17-(1H-pyrazol-5-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165331
2-[(4,15-difluoro-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaen-17-yl)oxy]acetamide
CID 71144756
4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71477432
4-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165291
17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71165325
18-fluoro-16-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71145177
4-(4-ethyl-2-fluoro-5-methylphenyl)-1H-pyrazole
CID 90292619
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
4-(2-fluorophenyl)-1H-pyrazole;hydrochloride
CID 66953451
(4-fluoro-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-17-yl) trifluoromethanesulfonate
CID 89330693
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831

Frequently Asked Questions

What is the IUPAC name of 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The IUPAC name of 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene (CID 71145604) is 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The canonical SMILES for 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene is C[n+]1c2c3c(cccc3c3cc(F)c(-c4cn[nH]c4)cc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The InChIKey is LXRGTRKDTNSNOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H13F2N3O/c1-28-19-9-15(12-10-26-27-11-12)18(25)8-16(19)14-3-2-4-21-22(14)23(28)17-7-13(24)5-6-20(17)29-21/h2-11H,1H3/p+1.
What are the key properties of 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene has a molecular weight of 386.38 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 71145604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).