(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane

C48H50F2N4O11 — CID 159546907

IUPAC(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane
SMILESC.C.CCC(=O)[C@@H]1Cn2c(=O)c(C(=O)CCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.CCC(=O)[C@@H]1Cn2c(=O)c(C(C)=O)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C24H23FN2O6.C22H19FN2O5.2CH4/c1-2-16(29)18-12-27-21-20(22(31)19(24(27)32)17(30)4-3-9-28)26-11-14(23(21)33-18)10-13-5-7-15(25)8-6-13;1-3-15(27)16-10-25-19-18(20(28)17(11(2)26)22(25)29)24-9-13(21(19)30-16)8-12-4-6-14(23)7-5-12;;/h5-8,11,18,28,31H,2-4,9-10,12H2,1H3;4-7,9,16,28H,3,8,10H2,1-2H3;2*1H4/t18-;16-;;/m00../s1
InChIKeyMEXIQJDXHFGFQB-GCUDLLHVSA-N
MW896.94 g/mol
LogP6.57
Rot. Bonds13

About (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane

(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane (PubChem CID 159546907) has the molecular formula C48H50F2N4O11 and a molecular weight of 896.94 g/mol. Its IUPAC name is (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane.

Molecular Properties

Compound Name(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane
PubChem CID159546907
Molecular FormulaC48H50F2N4O11
Molecular Weight896.94 g/mol
Exact Mass896.34
IUPAC Name(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane
SMILESC.C.CCC(=O)[C@@H]1Cn2c(=O)c(C(=O)CCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.CCC(=O)[C@@H]1Cn2c(=O)c(C(C)=O)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C24H23FN2O6.C22H19FN2O5.2CH4/c1-2-16(29)18-12-27-21-20(22(31)19(24(27)32)17(30)4-3-9-28)26-11-14(23(21)33-18)10-13-5-7-15(25)8-6-13;1-3-15(27)16-10-25-19-18(20(28)17(11(2)26)22(25)29)24-9-13(21(19)30-16)8-12-4-6-14(23)7-5-12;;/h5-8,11,18,28,31H,2-4,9-10,12H2,1H3;4-7,9,16,28H,3,8,10H2,1-2H3;2*1H4/t18-;16-;;/m00../s1
InChIKeyMEXIQJDXHFGFQB-GCUDLLHVSA-N
XLogP6.57
TPSA217.21 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.94
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane?
The IUPAC name of (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane (CID 159546907) is (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane.
What is the SMILES notation for (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane?
The canonical SMILES for (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane is C.C.CCC(=O)[C@@H]1Cn2c(=O)c(C(=O)CCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.CCC(=O)[C@@H]1Cn2c(=O)c(C(C)=O)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane?
The InChIKey is MEXIQJDXHFGFQB-GCUDLLHVSA-N. The full InChI is InChI=1S/C24H23FN2O6.C22H19FN2O5.2CH4/c1-2-16(29)18-12-27-21-20(22(31)19(24(27)32)17(30)4-3-9-28)26-11-14(23(21)33-18)10-13-5-7-15(25)8-6-13;1-3-15(27)16-10-25-19-18(20(28)17(11(2)26)22(25)29)24-9-13(21(19)30-16)8-12-4-6-14(23)7-5-12;;/h5-8,11,18,28,31H,2-4,9-10,12H2,1H3;4-7,9,16,28H,3,8,10H2,1-2H3;2*1H4/t18-;16-;;/m00../s1.
What are the key properties of (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane?
(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane has a molecular weight of 896.94 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(4-hydroxybutanoyl)-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;methane is sourced from PubChem (CID 159546907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).