(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

C23H25F2N3O4 — CID 158029932

IUPAC(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
SMILESC[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn3CC2N1C
InChIInChI=1S/C23H25F2N3O4/c1-13-4-3-9-28-19(26(13)2)12-27-11-16(21(30)22(31)20(27)23(28)32)18(29)8-6-14-5-7-15(24)10-17(14)25/h5,7,10-11,13,19,31H,3-4,6,8-9,12H2,1-2H3/t13-,19?/m0/s1
InChIKeyFHBDORIKOUSKJY-YTJLLHSVSA-N
MW445.47 g/mol
LogP2.54
Rot. Bonds4

About (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

(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 (PubChem CID 158029932) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158029932
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(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
SMILESC[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn3CC2N1C
InChIInChI=1S/C23H25F2N3O4/c1-13-4-3-9-28-19(26(13)2)12-27-11-16(21(30)22(31)20(27)23(28)32)18(29)8-6-14-5-7-15(24)10-17(14)25/h5,7,10-11,13,19,31H,3-4,6,8-9,12H2,1-2H3/t13-,19?/m0/s1
InChIKeyFHBDORIKOUSKJY-YTJLLHSVSA-N
XLogP2.54
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
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
(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
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
benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine
CID 161475249
(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
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
(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]-9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 149086587
(10S,15R)-6-[3-(4-fluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 159427232

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn3CC2N1C.
What is the InChIKey of (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?
The InChIKey is FHBDORIKOUSKJY-YTJLLHSVSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-13-4-3-9-28-19(26(13)2)12-27-11-16(21(30)22(31)20(27)23(28)32)18(29)8-6-14-5-7-15(24)10-17(14)25/h5,7,10-11,13,19,31H,3-4,6,8-9,12H2,1-2H3/t13-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158029932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).