7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C29H27F2NO4 — CID 54683769

IUPAC7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1CCc2cc(F)cc3c2C1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)C(C)CC4)=C3O
InChIInChI=1S/C29H27F2NO4/c1-13-3-5-15-9-17(30)11-21-24(15)23(13)28(35)19(26(21)33)7-8-20-27(34)22-12-18(31)10-16-6-4-14(2)32(25(16)22)29(20)36/h9-14,23,33-34H,3-8H2,1-2H3
InChIKeyPEKRLYBKGACEOS-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.64
Rot. Bonds3

About 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54683769) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54683769
Molecular FormulaC29H27F2NO4
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1CCc2cc(F)cc3c2C1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)C(C)CC4)=C3O
InChIInChI=1S/C29H27F2NO4/c1-13-3-5-15-9-17(30)11-21-24(15)23(13)28(35)19(26(21)33)7-8-20-27(34)22-12-18(31)10-16-6-4-14(2)32(25(16)22)29(20)36/h9-14,23,33-34H,3-8H2,1-2H3
InChIKeyPEKRLYBKGACEOS-UHFFFAOYSA-N
XLogP5.64
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54683769) is 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC1CCc2cc(F)cc3c2C1C(=O)C(CCc1c(O)c2cc(F)cc4c2n(c1=O)C(C)CC4)=C3O.
What is the InChIKey of 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is PEKRLYBKGACEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-13-3-5-15-9-17(30)11-21-24(15)23(13)28(35)19(26(21)33)7-8-20-27(34)22-12-18(31)10-16-6-4-14(2)32(25(16)22)29(20)36/h9-14,23,33-34H,3-8H2,1-2H3.
What are the key properties of 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 491.53 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(8-fluoro-1-hydroxy-4-methyl-3-oxo-3a,4,5,6-tetrahydrophenalen-2-yl)ethyl]-4-hydroxy-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54683769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).