(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C20H18F2N2O6 — CID 147745713

IUPAC(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](CO)CO[C@@H]1C2
InChIInChI=1S/C20H18F2N2O6/c21-11-3-1-10(14(22)5-11)2-4-15(26)13-6-23-7-16-24(12(8-25)9-30-16)20(29)17(23)19(28)18(13)27/h1,3,5-6,12,16,25,28H,2,4,7-9H2/t12-,16+/m0/s1
InChIKeyHBFMQPFOPGYTMH-BLLLJJGKSA-N
MW420.37 g/mol
LogP0.82
Rot. Bonds5

About (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 147745713) has the molecular formula C20H18F2N2O6 and a molecular weight of 420.37 g/mol. Its IUPAC name is (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID147745713
Molecular FormulaC20H18F2N2O6
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Name(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](CO)CO[C@@H]1C2
InChIInChI=1S/C20H18F2N2O6/c21-11-3-1-10(14(22)5-11)2-4-15(26)13-6-23-7-16-24(12(8-25)9-30-16)20(29)17(23)19(28)18(13)27/h1,3,5-6,12,16,25,28H,2,4,7-9H2/t12-,16+/m0/s1
InChIKeyHBFMQPFOPGYTMH-BLLLJJGKSA-N
XLogP0.82
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(2S,7R,10R)-14-[3-(2,4-difluorophenyl)propanoyl]-16-hydroxy-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 148937723
carbon dioxide;(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)-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158392048
(1R,11S,16S)-5-[3-(2,4-difluorophenyl)propanoyl]-7-hydroxy-3,10,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-6,9-dione
CID 161009231
(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;(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione;(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 161469360
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylsulfonylethyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 138708537
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713656
(10S,15S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 148738762
[(1R,2S)-2-aminocyclopentyl]methanol;dichloromethane;(1R,11S,15R)-5-[3-(2,4-difluorophenyl)propanoyl]-7-hydroxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-6,9-dione;ethane;trans-(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 159415375
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932
(1R,7R)-15-[3-(2,4-difluorophenyl)propanoyl]-13-hydroxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-11,14-dione
CID 148787669

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 147745713) is (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](CO)CO[C@@H]1C2.
What is the InChIKey of (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is HBFMQPFOPGYTMH-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H18F2N2O6/c21-11-3-1-10(14(22)5-11)2-4-15(26)13-6-23-7-16-24(12(8-25)9-30-16)20(29)17(23)19(28)18(13)27/h1,3,5-6,12,16,25,28H,2,4,7-9H2/t12-,16+/m0/s1.
What are the key properties of (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 420.37 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 147745713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).