(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C21H20F2N2O5 — CID 58373224

IUPAC(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H20F2N2O5/c1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23/h2,4,8-9,11,17,28H,3,5-7,10H2,1H3/t11-,17+/m1/s1
InChIKeySQDYPWZAEXEGIQ-DIFFPNOSSA-N
MW418.40 g/mol
LogP2.24
Rot. Bonds4

About (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 58373224) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID58373224
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H20F2N2O5/c1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23/h2,4,8-9,11,17,28H,3,5-7,10H2,1H3/t11-,17+/m1/s1
InChIKeySQDYPWZAEXEGIQ-DIFFPNOSSA-N
XLogP2.24
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 58373224) is (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is SQDYPWZAEXEGIQ-DIFFPNOSSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23/h2,4,8-9,11,17,28H,3,5-7,10H2,1H3/t11-,17+/m1/s1.
What are the key properties of (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 418.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 58373224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).