[(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

C30H38F3NO4 — CID 158907093

IUPAC[(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
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2.O=CC(F)(F)F
InChIInChI=1S/C28H37NO3.C2HF3O/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22;3-2(4,5)1-6/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2;1H/t18?,19?,20?,23-,25+,27?,28+;/m1./s1
InChIKeyJGEGVLKQGDJBCI-UMJCBMPMSA-N
MW533.63 g/mol
LogP5.88
Rot. Bonds4

About [(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

[(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 (PubChem CID 158907093) has the molecular formula C30H38F3NO4 and a molecular weight of 533.63 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 adamantane-1-carboxylate;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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID158907093
Molecular FormulaC30H38F3NO4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name[(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
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2.O=CC(F)(F)F
InChIInChI=1S/C28H37NO3.C2HF3O/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22;3-2(4,5)1-6/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2;1H/t18?,19?,20?,23-,25+,27?,28+;/m1./s1
InChIKeyJGEGVLKQGDJBCI-UMJCBMPMSA-N
XLogP5.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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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 adamantane-1-carboxylate;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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 158907093) is [(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.
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 adamantane-1-carboxylate;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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde is O=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2.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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is JGEGVLKQGDJBCI-UMJCBMPMSA-N. The full InChI is InChI=1S/C28H37NO3.C2HF3O/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22;3-2(4,5)1-6/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2;1H/t18?,19?,20?,23-,25+,27?,28+;/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 adamantane-1-carboxylate;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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 533.63 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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 adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).