(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene

C38H54F2N3O+ — CID 162669072

IUPAC(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene
SMILESCn1n[n+](Cc2ccc(F)cc2F)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H54F2N3O/c1-33(2)15-17-38-18-16-36(6)25(30(38)32(33)44-22-38)11-12-29-35(5)20-27-31(34(3,4)28(35)13-14-37(29,36)7)43(41-42(27)8)21-23-9-10-24(39)19-26(23)40/h9-10,19,25,28-30,32H,11-18,20-22H2,1-8H3/q+1/t25-,28+,29-,30+,32-,35+,36-,37-,38-/m1/s1
InChIKeyBBYBDDCSFFOLKZ-VXFVOHSDSA-N
MW606.87 g/mol
LogP7.94
Rot. Bonds2

About (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene (PubChem CID 162669072) has the molecular formula C38H54F2N3O+ and a molecular weight of 606.87 g/mol. Its IUPAC name is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene.

Molecular Properties

Compound Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene
PubChem CID162669072
Molecular FormulaC38H54F2N3O+
Molecular Weight606.87 g/mol
Exact Mass606.42
IUPAC Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene
SMILESCn1n[n+](Cc2ccc(F)cc2F)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H54F2N3O/c1-33(2)15-17-38-18-16-36(6)25(30(38)32(33)44-22-38)11-12-29-35(5)20-27-31(34(3,4)28(35)13-14-37(29,36)7)43(41-42(27)8)21-23-9-10-24(39)19-26(23)40/h9-10,19,25,28-30,32H,11-18,20-22H2,1-8H3/q+1/t25-,28+,29-,30+,32-,35+,36-,37-,38-/m1/s1
InChIKeyBBYBDDCSFFOLKZ-VXFVOHSDSA-N
XLogP7.94
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.87
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene with MolForge

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Related Compounds

(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 171156927
(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
CID 71700149
(1R,4R,5R,11E,13R,19R)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 71700146
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738
(1S,4S,5S,8R,14R,15S,18R,19S,20S)-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[18.3.2.01,19.04,18.05,15.08,14]pentacosan-11-one
CID 11944909
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 171156988
(1R,4R,5R,8S,11R,13S,14S,17R,18R,19R)-4,5,9,9,11,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-12-one
CID 14380848
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867893
4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795352
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene?
The IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene (CID 162669072) is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene.
What is the SMILES notation for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene?
The canonical SMILES for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene is Cn1n[n+](Cc2ccc(F)cc2F)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene?
The InChIKey is BBYBDDCSFFOLKZ-VXFVOHSDSA-N. The full InChI is InChI=1S/C38H54F2N3O/c1-33(2)15-17-38-18-16-36(6)25(30(38)32(33)44-22-38)11-12-29-35(5)20-27-31(34(3,4)28(35)13-14-37(29,36)7)43(41-42(27)8)21-23-9-10-24(39)19-26(23)40/h9-10,19,25,28-30,32H,11-18,20-22H2,1-8H3/q+1/t25-,28+,29-,30+,32-,35+,36-,37-,38-/m1/s1.
What are the key properties of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene?
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene has a molecular weight of 606.87 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[(2,4-difluorophenyl)methyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene is sourced from PubChem (CID 162669072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).