(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one

C18H24F3NO3 — CID 46900471

IUPAC(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one
SMILESC[C@H]1CC(=O)[C@]23CCCN(C(=O)C(F)(F)F)CCC[C@]24O[C@@H]4C[C@@H]3C1
InChIInChI=1S/C18H24F3NO3/c1-11-8-12-10-14-17(25-14)5-3-7-22(15(24)18(19,20)21)6-2-4-16(12,17)13(23)9-11/h11-12,14H,2-10H2,1H3/t11-,12+,14-,16-,17-/m1/s1
InChIKeyMHPKWAZNQQXFTP-ASZJLXIDSA-N
MW359.39 g/mol
LogP3.09
Rot. Bonds

About (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one

(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one (PubChem CID 46900471) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one.

Molecular Properties

Compound Name(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one
PubChem CID46900471
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one
SMILESC[C@H]1CC(=O)[C@]23CCCN(C(=O)C(F)(F)F)CCC[C@]24O[C@@H]4C[C@@H]3C1
InChIInChI=1S/C18H24F3NO3/c1-11-8-12-10-14-17(25-14)5-3-7-22(15(24)18(19,20)21)6-2-4-16(12,17)13(23)9-11/h11-12,14H,2-10H2,1H3/t11-,12+,14-,16-,17-/m1/s1
InChIKeyMHPKWAZNQQXFTP-ASZJLXIDSA-N
XLogP3.09
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one?
The IUPAC name of (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one (CID 46900471) is (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one.
What is the SMILES notation for (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one?
The canonical SMILES for (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one is C[C@H]1CC(=O)[C@]23CCCN(C(=O)C(F)(F)F)CCC[C@]24O[C@@H]4C[C@@H]3C1.
What is the InChIKey of (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one?
The InChIKey is MHPKWAZNQQXFTP-ASZJLXIDSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-11-8-12-10-14-17(25-14)5-3-7-22(15(24)18(19,20)21)6-2-4-16(12,17)13(23)9-11/h11-12,14H,2-10H2,1H3/t11-,12+,14-,16-,17-/m1/s1.
What are the key properties of (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one?
(1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one has a molecular weight of 359.39 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,10S)-7-methyl-14-(2,2,2-trifluoroacetyl)-2-oxa-14-azatetracyclo[8.7.0.01,3.05,10]heptadecan-9-one is sourced from PubChem (CID 46900471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).