ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide

C29H35FN3O6+ — CID 177369321

IUPACethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide
SMILESCC.CC(C)OCC(N)=O.Cc1c(F)cc2nc3c(c4c2c1CCC4)C[N+]1=C3C=C2C(O)C(=O)OCC2C1=O
InChIInChI=1S/C22H18FN2O4.C5H11NO2.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-4(2)8-3-5(6)7;1-2/h5-6,14,20,26H,2-4,7-8H2,1H3;4H,3H2,1-2H3,(H2,6,7);1-2H3/q+1;;
InChIKeyAJVVCQBVMJEGSA-UHFFFAOYSA-N
MW540.61 g/mol
LogP2.41
Rot. Bonds3

About ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide

ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide (PubChem CID 177369321) has the molecular formula C29H35FN3O6+ and a molecular weight of 540.61 g/mol. Its IUPAC name is ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide.

Molecular Properties

Compound Nameethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide
PubChem CID177369321
Molecular FormulaC29H35FN3O6+
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Nameethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide
SMILESCC.CC(C)OCC(N)=O.Cc1c(F)cc2nc3c(c4c2c1CCC4)C[N+]1=C3C=C2C(O)C(=O)OCC2C1=O
InChIInChI=1S/C22H18FN2O4.C5H11NO2.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-4(2)8-3-5(6)7;1-2/h5-6,14,20,26H,2-4,7-8H2,1H3;4H,3H2,1-2H3,(H2,6,7);1-2H3/q+1;;
InChIKeyAJVVCQBVMJEGSA-UHFFFAOYSA-N
XLogP2.41
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide with MolForge

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Related Compounds

ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2-hydroxyacetamide
CID 164599847
2-amino-3-hydroxypropanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanol
CID 170975372
ethane;ethene;(10S)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanamine
CID 170724281
N-[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-propan-2-yloxyacetamide
CID 174270835
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;formaldehyde;methoxymethane
CID 170975407
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2H-triazol-4-ylmethanol
CID 171636258
2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171559085
2-[amino-[(Z)-1-amino-3-hydroxyprop-1-en-2-yl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171559004
10-ethyl-18-fluoro-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2-hydroxypropanamide
CID 176989064
2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171636382
1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 166119198
azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171831173

Frequently Asked Questions

What is the IUPAC name of ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide?
The IUPAC name of ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide (CID 177369321) is ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide.
What is the SMILES notation for ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide?
The canonical SMILES for ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide is CC.CC(C)OCC(N)=O.Cc1c(F)cc2nc3c(c4c2c1CCC4)C[N+]1=C3C=C2C(O)C(=O)OCC2C1=O.
What is the InChIKey of ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide?
The InChIKey is AJVVCQBVMJEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN2O4.C5H11NO2.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-4(2)8-3-5(6)7;1-2/h5-6,14,20,26H,2-4,7-8H2,1H3;4H,3H2,1-2H3,(H2,6,7);1-2H3/q+1;;.
What are the key properties of ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide?
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide has a molecular weight of 540.61 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-15-aza-4-azoniahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,4(13),11,14,16,18,20(24)-heptaene-5,9-dione;2-propan-2-yloxyacetamide is sourced from PubChem (CID 177369321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).