[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde

C23H30F3NO5 — CID 161007706

IUPAC[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=CC(F)(F)F
InChIInChI=1S/C21H29NO4.C2HF3O/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;3-2(4,5)1-6/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H/t17-,19+,21+;/m1./s1
InChIKeyTWSJWFAIWBRCEE-HFRKSQPXSA-N
MW457.49 g/mol
LogP4.68
Rot. Bonds4

About [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde (PubChem CID 161007706) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
PubChem CID161007706
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=CC(F)(F)F
InChIInChI=1S/C21H29NO4.C2HF3O/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;3-2(4,5)1-6/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H/t17-,19+,21+;/m1./s1
InChIKeyTWSJWFAIWBRCEE-HFRKSQPXSA-N
XLogP4.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2-hydroxybenzoic acid
CID 25074151
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158907093
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 42608626
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde (CID 161007706) is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde is CC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=CC(F)(F)F.
What is the InChIKey of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde?
The InChIKey is TWSJWFAIWBRCEE-HFRKSQPXSA-N. The full InChI is InChI=1S/C21H29NO4.C2HF3O/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16;3-2(4,5)1-6/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3;1H/t17-,19+,21+;/m1./s1.
What are the key properties of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde?
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde has a molecular weight of 457.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161007706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).