2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate

C22H16FNO3 — CID 71477435

IUPAC2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate
SMILESC[n+]1c2c3c(cccc3c3cc(OCC[O-])ccc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C22H16FNO3/c1-24-18-7-6-14(26-10-9-25)12-16(18)15-3-2-4-20-21(15)22(24)17-11-13(23)5-8-19(17)27-20/h2-8,11-12H,9-10H2,1H3
InChIKeyYBJMGJWXXJTJFF-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.47
Rot. Bonds3

About 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate

2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate (PubChem CID 71477435) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate.

Molecular Properties

Compound Name2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate
PubChem CID71477435
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate
SMILESC[n+]1c2c3c(cccc3c3cc(OCC[O-])ccc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C22H16FNO3/c1-24-18-7-6-14(26-10-9-25)12-16(18)15-3-2-4-20-21(15)22(24)17-11-13(23)5-8-19(17)27-20/h2-8,11-12H,9-10H2,1H3
InChIKeyYBJMGJWXXJTJFF-UHFFFAOYSA-N
XLogP3.47
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate with MolForge

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Related Compounds

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
4,16-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
17-(methoxymethoxy)-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 71476808
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
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
2-[2-(dimethylamino)ethoxy]-7-fluorofluoren-9-one
CID 82579503
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
2-[2-[2-(dimethylamino)ethoxy]-7-fluoro-9H-fluoren-9-yl]ethanamine
CID 82579143
7-fluoro-3,20-dimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053652
N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine
CID 141097044
2-butoxy-7-fluorophenanthrene
CID 18377931
4-(3-fluorophenoxy)-N-methylbut-2-en-1-amine
CID 171158074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate?
The IUPAC name of 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate (CID 71477435) is 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate.
What is the SMILES notation for 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate?
The canonical SMILES for 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate is C[n+]1c2c3c(cccc3c3cc(OCC[O-])ccc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate?
The InChIKey is YBJMGJWXXJTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-24-18-7-6-14(26-10-9-25)12-16(18)15-3-2-4-20-21(15)22(24)17-11-13(23)5-8-19(17)27-20/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate?
2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate has a molecular weight of 361.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-20-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-decaen-16-yl)oxy]ethanolate is sourced from PubChem (CID 71477435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).