(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione

C21H21FN2O4 — CID 170288067

IUPAC(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione
SMILESCC/C=C1/C(C)=C2CN3C(=O)C4COC(=O)[C@@H](O)C4C=C3C2=NC2=C(CF)[C@H]21
InChIInChI=1S/C21H21FN2O4/c1-3-4-10-9(2)13-7-24-15(17(13)23-18-12(6-22)16(10)18)5-11-14(20(24)26)8-28-21(27)19(11)25/h4-5,11,14,16,19,25H,3,6-8H2,1-2H3/b10-4-/t11?,14?,16-,19+/m1/s1
InChIKeyHUZFLVVBWLGSIU-VTXLZCQQSA-N
MW384.41 g/mol
LogP1.84
Rot. Bonds2

About (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione

(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione (PubChem CID 170288067) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione.

Molecular Properties

Compound Name(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione
PubChem CID170288067
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione
SMILESCC/C=C1/C(C)=C2CN3C(=O)C4COC(=O)[C@@H](O)C4C=C3C2=NC2=C(CF)[C@H]21
InChIInChI=1S/C21H21FN2O4/c1-3-4-10-9(2)13-7-24-15(17(13)23-18-12(6-22)16(10)18)5-11-14(20(24)26)8-28-21(27)19(11)25/h4-5,11,14,16,19,25H,3,6-8H2,1-2H3/b10-4-/t11?,14?,16-,19+/m1/s1
InChIKeyHUZFLVVBWLGSIU-VTXLZCQQSA-N
XLogP1.84
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione?
The IUPAC name of (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione (CID 170288067) is (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione.
What is the SMILES notation for (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione?
The canonical SMILES for (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione is CC/C=C1/C(C)=C2CN3C(=O)C4COC(=O)[C@@H](O)C4C=C3C2=NC2=C(CF)[C@H]21.
What is the InChIKey of (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione?
The InChIKey is HUZFLVVBWLGSIU-VTXLZCQQSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-3-4-10-9(2)13-7-24-15(17(13)23-18-12(6-22)16(10)18)5-11-14(20(24)26)8-28-21(27)19(11)25/h4-5,11,14,16,19,25H,3,6-8H2,1-2H3/b10-4-/t11?,14?,16-,19+/m1/s1.
What are the key properties of (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione?
(6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione has a molecular weight of 384.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,17S)-5-(fluoromethyl)-17-hydroxy-8-methyl-7-propylidene-15-oxa-3,11-diazapentacyclo[9.8.0.02,9.04,6.013,18]nonadeca-1(19),2,4,8-tetraene-12,16-dione is sourced from PubChem (CID 170288067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).