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

C22H15F2N2O3+ — CID 71144756

IUPAC2-[(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
SMILESC[n+]1c2c3c(cccc3c3c(F)cc(OCC(N)=O)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C22H14F2N2O3/c1-26-16-9-12(28-10-19(25)27)8-15(24)20(16)13-3-2-4-18-21(13)22(26)14-7-11(23)5-6-17(14)29-18/h2-9H,10H2,1H3,(H-,25,27)/p+1
InChIKeyBIURZCXHLQEYEZ-UHFFFAOYSA-O
MW393.37 g/mol
LogP3.73
Rot. Bonds3

About 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

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 (PubChem CID 71144756) has the molecular formula C22H15F2N2O3+ and a molecular weight of 393.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71144756
Molecular FormulaC22H15F2N2O3+
Molecular Weight393.37 g/mol
Exact Mass393.10
IUPAC Name2-[(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
SMILESC[n+]1c2c3c(cccc3c3c(F)cc(OCC(N)=O)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C22H14F2N2O3/c1-26-16-9-12(28-10-19(25)27)8-15(24)20(16)13-3-2-4-18-21(13)22(26)14-7-11(23)5-6-17(14)29-18/h2-9H,10H2,1H3,(H-,25,27)/p+1
InChIKeyBIURZCXHLQEYEZ-UHFFFAOYSA-O
XLogP3.73
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6532601
4-(2-amino-2-oxoethoxy)-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 119165291
2-[3-[(2-bromo-5-fluorophenyl)methylamino]phenoxy]acetamide
CID 103866111
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921212
6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
CID 102408059
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
2-[3-[[(7-fluoroquinolin-2-yl)amino]methyl]phenoxy]acetamide
CID 75515555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1c2c3c(cccc3c3c(F)cc(OCC(N)=O)cc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 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?
The InChIKey is BIURZCXHLQEYEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14F2N2O3/c1-26-16-9-12(28-10-19(25)27)8-15(24)20(16)13-3-2-4-18-21(13)22(26)14-7-11(23)5-6-17(14)29-18/h2-9H,10H2,1H3,(H-,25,27)/p+1.
What are the key properties of 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?
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 has a molecular weight of 393.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71144756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).