4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one

C26H23F3N6O4 — CID 176680603

IUPAC4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one
SMILESCC(O)c1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4F)ncc3F)c3c2n1[C@@H](C)CO3
InChIInChI=1S/C26H23F3N6O4/c1-12-10-39-24-15(8-17(28)22-23(24)35(12)25(32-22)13(2)36)21-18(29)9-30-26(33-21)31-19-4-3-14(7-16(19)27)34-5-6-38-11-20(34)37/h3-4,7-9,12-13,36H,5-6,10-11H2,1-2H3,(H,30,31,33)/t12-,13?/m0/s1
InChIKeyLOGCEYUKFPROTA-UEWDXFNNSA-N
MW540.50 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one

4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one (PubChem CID 176680603) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one
PubChem CID176680603
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one
SMILESCC(O)c1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4F)ncc3F)c3c2n1[C@@H](C)CO3
InChIInChI=1S/C26H23F3N6O4/c1-12-10-39-24-15(8-17(28)22-23(24)35(12)25(32-22)13(2)36)21-18(29)9-30-26(33-21)31-19-4-3-14(7-16(19)27)34-5-6-38-11-20(34)37/h3-4,7-9,12-13,36H,5-6,10-11H2,1-2H3,(H,30,31,33)/t12-,13?/m0/s1
InChIKeyLOGCEYUKFPROTA-UEWDXFNNSA-N
XLogP4.02
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one?
The IUPAC name of 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one (CID 176680603) is 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one?
The canonical SMILES for 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one is CC(O)c1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4F)ncc3F)c3c2n1[C@@H](C)CO3.
What is the InChIKey of 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one?
The InChIKey is LOGCEYUKFPROTA-UEWDXFNNSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c1-12-10-39-24-15(8-17(28)22-23(24)35(12)25(32-22)13(2)36)21-18(29)9-30-26(33-21)31-19-4-3-14(7-16(19)27)34-5-6-38-11-20(34)37/h3-4,7-9,12-13,36H,5-6,10-11H2,1-2H3,(H,30,31,33)/t12-,13?/m0/s1.
What are the key properties of 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one?
4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one has a molecular weight of 540.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(1-hydroxyethyl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]phenyl]morpholin-3-one is sourced from PubChem (CID 176680603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).