(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

C23H23F2N3O4 — CID 148738762

IUPAC(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
SMILESO=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C23H23F2N3O4/c24-14-5-3-13(17(25)10-14)4-6-18(29)16-11-26-12-19-27-8-1-2-15(27)7-9-28(19)23(32)20(26)22(31)21(16)30/h3,5,10-11,15,19,31H,1-2,4,6-9,12H2/t15-,19-/m0/s1
InChIKeyOCKRUCYFBXTRSS-KXBFYZLASA-N
MW443.45 g/mol
LogP2.30
Rot. Bonds4

About (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

(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 (PubChem CID 148738762) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148738762
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name(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
SMILESO=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C23H23F2N3O4/c24-14-5-3-13(17(25)10-14)4-6-18(29)16-11-26-12-19-27-8-1-2-15(27)7-9-28(19)23(32)20(26)22(31)21(16)30/h3,5,10-11,15,19,31H,1-2,4,6-9,12H2/t15-,19-/m0/s1
InChIKeyOCKRUCYFBXTRSS-KXBFYZLASA-N
XLogP2.30
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-oxopropyl carbonate
CID 58277232
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
CID 175763000
(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
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
(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
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate
CID 58277224
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is OCKRUCYFBXTRSS-KXBFYZLASA-N. The full InChI is InChI=1S/C23H23F2N3O4/c24-14-5-3-13(17(25)10-14)4-6-18(29)16-11-26-12-19-27-8-1-2-15(27)7-9-28(19)23(32)20(26)22(31)21(16)30/h3,5,10-11,15,19,31H,1-2,4,6-9,12H2/t15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148738762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).