(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C20H19FN2O4 — CID 157073078

IUPAC(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C(CCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCC[C@@H]1C2
InChIInChI=1S/C20H19FN2O4/c21-13-6-3-12(4-7-13)5-8-16(24)15-11-22-10-14-2-1-9-23(14)20(27)17(22)19(26)18(15)25/h3-4,6-7,11,14,26H,1-2,5,8-10H2/t14-/m1/s1
InChIKeyPXHHYEVEEBPYOP-CQSZACIVSA-N
MW370.38 g/mol
LogP2.13
Rot. Bonds4

About (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 157073078) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID157073078
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C(CCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCC[C@@H]1C2
InChIInChI=1S/C20H19FN2O4/c21-13-6-3-12(4-7-13)5-8-16(24)15-11-22-10-14-2-1-9-23(14)20(27)17(22)19(26)18(15)25/h3-4,6-7,11,14,26H,1-2,5,8-10H2/t14-/m1/s1
InChIKeyPXHHYEVEEBPYOP-CQSZACIVSA-N
XLogP2.13
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(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
10-(4-fluorophenyl)-8,11-dioxo-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
CID 142563778
(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
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 138618895
ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate
CID 142563754
(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
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517

Frequently Asked Questions

What is the IUPAC name of (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (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) is (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C(CCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCC[C@@H]1C2.
What is the InChIKey of (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is PXHHYEVEEBPYOP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-13-6-3-12(4-7-13)5-8-16(24)15-11-22-10-14-2-1-9-23(14)20(27)17(22)19(26)18(15)25/h3-4,6-7,11,14,26H,1-2,5,8-10H2/t14-/m1/s1.
What are the key properties of (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 370.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 157073078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).