11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione

C18H18FN3O3 — CID 167469416

IUPAC11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC(F)CCC2c1ccccc1
InChIInChI=1S/C18H18FN3O3/c19-13-6-7-14(12-4-2-1-3-5-12)22-11-20(10-13)18(25)16-17(24)15(23)8-9-21(16)22/h1-5,8-9,13-14,24H,6-7,10-11H2
InChIKeyNNNCVWBCWDUOGW-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.78
Rot. Bonds1

About 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione

11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione (PubChem CID 167469416) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione.

Molecular Properties

Compound Name11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
PubChem CID167469416
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC(F)CCC2c1ccccc1
InChIInChI=1S/C18H18FN3O3/c19-13-6-7-14(12-4-2-1-3-5-12)22-11-20(10-13)18(25)16-17(24)15(23)8-9-21(16)22/h1-5,8-9,13-14,24H,6-7,10-11H2
InChIKeyNNNCVWBCWDUOGW-UHFFFAOYSA-N
XLogP1.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 167028056
18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione
CID 166563800
(2R)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 152934986
(2R,11E)-7-chloro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 167028060
(2S,11Z)-7-chloro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607579
(2R)-17-hydroxy-2-phenyl-9-oxa-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 167283110
(2S)-2-(2-cyclopropylphenyl)-6,7-difluoro-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 147125696
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 156901050
(2S,11E,13R)-7-fluoro-17-hydroxy-13-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607628

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The IUPAC name of 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione (CID 167469416) is 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione.
What is the SMILES notation for 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The canonical SMILES for 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione is O=C1c2c(O)c(=O)ccn2N2CN1CC(F)CCC2c1ccccc1.
What is the InChIKey of 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The InChIKey is NNNCVWBCWDUOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-13-6-7-14(12-4-2-1-3-5-12)22-11-20(10-13)18(25)16-17(24)15(23)8-9-21(16)22/h1-5,8-9,13-14,24H,6-7,10-11H2.
What are the key properties of 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione has a molecular weight of 343.36 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-6-hydroxy-14-phenyl-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione is sourced from PubChem (CID 167469416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).