(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione

C22H23F2N3O5 — CID 158911665

IUPAC(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCCOC[C@@H]12
InChIInChI=1S/C22H23F2N3O5/c1-2-25-18-12-32-9-3-8-26(18)27-11-15(20(29)21(30)19(27)22(25)31)17(28)7-5-13-4-6-14(23)10-16(13)24/h4,6,10-11,18,30H,2-3,5,7-9,12H2,1H3/t18-/m0/s1
InChIKeyJGSOZXDXSBPVOO-SFHVURJKSA-N
MW447.44 g/mol
LogP1.81
Rot. Bonds5

About (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione

(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione (PubChem CID 158911665) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione.

Molecular Properties

Compound Name(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
PubChem CID158911665
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCCOC[C@@H]12
InChIInChI=1S/C22H23F2N3O5/c1-2-25-18-12-32-9-3-8-26(18)27-11-15(20(29)21(30)19(27)22(25)31)17(28)7-5-13-4-6-14(23)10-16(13)24/h4,6,10-11,18,30H,2-3,5,7-9,12H2,1H3/t18-/m0/s1
InChIKeyJGSOZXDXSBPVOO-SFHVURJKSA-N
XLogP1.81
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158338648
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
(4R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-4-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 159612766
(10S,12S,16R)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-5,8-dione
CID 159590387
(7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-ethyl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 153236188
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
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
(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
(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
(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
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
CID 157062820

Frequently Asked Questions

What is the IUPAC name of (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione?
The IUPAC name of (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione (CID 158911665) is (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione.
What is the SMILES notation for (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione?
The canonical SMILES for (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione is CCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCCOC[C@@H]12.
What is the InChIKey of (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione?
The InChIKey is JGSOZXDXSBPVOO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-2-25-18-12-32-9-3-8-26(18)27-11-15(20(29)21(30)19(27)22(25)31)17(28)7-5-13-4-6-14(23)10-16(13)24/h4,6,10-11,18,30H,2-3,5,7-9,12H2,1H3/t18-/m0/s1.
What are the key properties of (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione?
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione has a molecular weight of 447.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione is sourced from PubChem (CID 158911665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).