6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

C27H27FN4O5 — CID 118736665

IUPAC6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1
InChIInChI=1S/C27H27FN4O5/c28-17-11-29-18-2-4-22(34)32-14-27(35,23(17)24(18)32)13-26-7-5-25(6-8-26,15-37-26)30-10-16-1-3-20-19(9-16)31-21(33)12-36-20/h1-4,9,11,30,35H,5-8,10,12-15H2,(H,31,33)/t25?,26?,27-/m0/s1
InChIKeyZPBHSQGTZVLBCF-RCSZBHJWSA-N
MW506.53 g/mol
LogP2.33
Rot. Bonds5

About 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 118736665) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID118736665
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1
InChIInChI=1S/C27H27FN4O5/c28-17-11-29-18-2-4-22(34)32-14-27(35,23(17)24(18)32)13-26-7-5-25(6-8-26,15-37-26)30-10-16-1-3-20-19(9-16)31-21(33)12-36-20/h1-4,9,11,30,35H,5-8,10,12-15H2,(H,31,33)/t25?,26?,27-/m0/s1
InChIKeyZPBHSQGTZVLBCF-RCSZBHJWSA-N
XLogP2.33
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 118736665) is 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1.
What is the InChIKey of 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZPBHSQGTZVLBCF-RCSZBHJWSA-N. The full InChI is InChI=1S/C27H27FN4O5/c28-17-11-29-18-2-4-22(34)32-14-27(35,23(17)24(18)32)13-26-7-5-25(6-8-26,15-37-26)30-10-16-1-3-20-19(9-16)31-21(33)12-36-20/h1-4,9,11,30,35H,5-8,10,12-15H2,(H,31,33)/t25?,26?,27-/m0/s1.
What are the key properties of 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 506.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118736665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).