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-hydroxyacetaldehyde;trifluoromethanamine

C27H27F4N3O5 — CID 177137053

IUPAC10-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-hydroxyacetaldehyde;trifluoromethanamine
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.NC(F)(F)F.O=CCO
InChIInChI=1S/C24H21FN2O3.C2H4O2.CH2F3N/c1-3-12-15-7-20-22-16(9-27(20)23(28)17(15)10-30-24(12)29)14-6-4-5-13-11(2)18(25)8-19(26-22)21(13)14;3-1-2-4;2-1(3,4)5/h7-8,12H,3-6,9-10H2,1-2H3;1,4H,2H2;5H2
InChIKeyIMAQVCCWHIYGEQ-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.55
Rot. Bonds2

About 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-hydroxyacetaldehyde;trifluoromethanamine

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-hydroxyacetaldehyde;trifluoromethanamine (PubChem CID 177137053) has the molecular formula C27H27F4N3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is 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-hydroxyacetaldehyde;trifluoromethanamine.

Molecular Properties

Compound Name10-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-hydroxyacetaldehyde;trifluoromethanamine
PubChem CID177137053
Molecular FormulaC27H27F4N3O5
Molecular Weight549.52 g/mol
Exact Mass549.19
IUPAC Name10-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-hydroxyacetaldehyde;trifluoromethanamine
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.NC(F)(F)F.O=CCO
InChIInChI=1S/C24H21FN2O3.C2H4O2.CH2F3N/c1-3-12-15-7-20-22-16(9-27(20)23(28)17(15)10-30-24(12)29)14-6-4-5-13-11(2)18(25)8-19(26-22)21(13)14;3-1-2-4;2-1(3,4)5/h7-8,12H,3-6,9-10H2,1-2H3;1,4H,2H2;5H2
InChIKeyIMAQVCCWHIYGEQ-UHFFFAOYSA-N
XLogP3.55
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 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-hydroxyacetaldehyde;trifluoromethanamine with MolForge

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Related Compounds

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
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;1-hydroxycyclobutane-1-carboxamide
CID 176989144
10-ethyl-18-fluoro-23-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;formamide
CID 163276390
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
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
10-ethyl-18-fluoro-19,23-dimethyl-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 178152592
10-ethyl-18-fluoro-19-methyl-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 178136519
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
N-(10-ethyl-18-fluoro-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)methanethioamide
CID 171559041
N-[(10R,23S)-10-ethyl-18-fluoro-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-hydroxyacetamide
CID 166670828
ethane;18-fluoro-10-methoxy-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-hydroxyethyl carbamate
CID 166119302
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 166490463

Frequently Asked Questions

What is the IUPAC name of 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-hydroxyacetaldehyde;trifluoromethanamine?
The IUPAC name of 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-hydroxyacetaldehyde;trifluoromethanamine (CID 177137053) is 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-hydroxyacetaldehyde;trifluoromethanamine.
What is the SMILES notation for 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-hydroxyacetaldehyde;trifluoromethanamine?
The canonical SMILES for 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-hydroxyacetaldehyde;trifluoromethanamine is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.NC(F)(F)F.O=CCO.
What is the InChIKey of 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-hydroxyacetaldehyde;trifluoromethanamine?
The InChIKey is IMAQVCCWHIYGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3.C2H4O2.CH2F3N/c1-3-12-15-7-20-22-16(9-27(20)23(28)17(15)10-30-24(12)29)14-6-4-5-13-11(2)18(25)8-19(26-22)21(13)14;3-1-2-4;2-1(3,4)5/h7-8,12H,3-6,9-10H2,1-2H3;1,4H,2H2;5H2.
What are the key properties of 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-hydroxyacetaldehyde;trifluoromethanamine?
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-hydroxyacetaldehyde;trifluoromethanamine has a molecular weight of 549.52 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hydroxyacetaldehyde;trifluoromethanamine is sourced from PubChem (CID 177137053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).