(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

C23H25F2N3O4 — CID 162139549

IUPAC(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C23H25F2N3O4/c1-3-26-19-10-13(2)8-9-27(19)28-12-16(21(30)22(31)20(28)23(26)32)18(29)7-5-14-4-6-15(24)11-17(14)25/h4,6,11-13,19,31H,3,5,7-10H2,1-2H3/t13-,19+/m1/s1
InChIKeyZJTALOCXIDHEPL-YJYMSZOUSA-N
MW445.47 g/mol
LogP2.82
Rot. Bonds5

About (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

(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 (PubChem CID 162139549) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162139549
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C23H25F2N3O4/c1-3-26-19-10-13(2)8-9-27(19)28-12-16(21(30)22(31)20(28)23(26)32)18(29)7-5-14-4-6-15(24)11-17(14)25/h4,6,11-13,19,31H,3,5,7-10H2,1-2H3/t13-,19+/m1/s1
InChIKeyZJTALOCXIDHEPL-YJYMSZOUSA-N
XLogP2.82
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
(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
(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)-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
(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
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
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 162170932
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CC[C@@H](C)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZJTALOCXIDHEPL-YJYMSZOUSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-26-19-10-13(2)8-9-27(19)28-12-16(21(30)22(31)20(28)23(26)32)18(29)7-5-14-4-6-15(24)11-17(14)25/h4,6,11-13,19,31H,3,5,7-10H2,1-2H3/t13-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162139549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).