5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate

C19H20F3NO6 — CID 21153573

IUPAC5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate
SMILESCOC1=CC23CC(Cc4cc(O)ccc42)NCC3=CC1=O.O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17NO3.C2HF3O2.H2O/c1-21-16-8-17-7-12(18-9-11(17)6-15(16)20)4-10-5-13(19)2-3-14(10)17;3-2(4,5)1(6)7;/h2-3,5-6,8,12,18-19H,4,7,9H2,1H3;(H,6,7);1H2
InChIKeyMJGVWILOXLSFEO-UHFFFAOYSA-N
MW415.36 g/mol
LogP1.40
Rot. Bonds1

About 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate

5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 21153573) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate
PubChem CID21153573
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate
SMILESCOC1=CC23CC(Cc4cc(O)ccc42)NCC3=CC1=O.O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17NO3.C2HF3O2.H2O/c1-21-16-8-17-7-12(18-9-11(17)6-15(16)20)4-10-5-13(19)2-3-14(10)17;3-2(4,5)1(6)7;/h2-3,5-6,8,12,18-19H,4,7,9H2,1H3;(H,6,7);1H2
InChIKeyMJGVWILOXLSFEO-UHFFFAOYSA-N
XLogP1.40
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate (CID 21153573) is 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate is COC1=CC23CC(Cc4cc(O)ccc42)NCC3=CC1=O.O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is MJGVWILOXLSFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3.C2HF3O2.H2O/c1-21-16-8-17-7-12(18-9-11(17)6-15(16)20)4-10-5-13(19)2-3-14(10)17;3-2(4,5)1(6)7;/h2-3,5-6,8,12,18-19H,4,7,9H2,1H3;(H,6,7);1H2.
What are the key properties of 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate?
5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 415.36 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 21153573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).