(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

C17H19FN4O4 — CID 56854009

IUPAC(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C17H19FN4O4/c18-10-2-1-3-11(6-10)19-17(26)20-4-5-21-14(9-20)16(25)22-8-12(23)7-13(22)15(21)24/h1-3,6,12-14,23H,4-5,7-9H2,(H,19,26)/t12-,13+,14-/m1/s1
InChIKeyDJOQFTNZDYJOQT-HZSPNIEDSA-N
MW362.36 g/mol
LogP-0.15
Rot. Bonds1

About (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (PubChem CID 56854009) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.

Molecular Properties

Compound Name(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
PubChem CID56854009
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C17H19FN4O4/c18-10-2-1-3-11(6-10)19-17(26)20-4-5-21-14(9-20)16(25)22-8-12(23)7-13(22)15(21)24/h1-3,6,12-14,23H,4-5,7-9H2,(H,19,26)/t12-,13+,14-/m1/s1
InChIKeyDJOQFTNZDYJOQT-HZSPNIEDSA-N
XLogP-0.15
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide with MolForge

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Related Compounds

(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56852916
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
N-(3-fluorophenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61131305
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
CID 126460530
(7S,9aR)-7,8-dimethyl-6,9-dioxo-N-phenyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856309
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(3-fluorophenyl)-3-(N-methylanilino)azetidine-1-carboxamide
CID 23140545
N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3226880

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The IUPAC name of (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide (CID 56854009) is (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide.
What is the SMILES notation for (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The canonical SMILES for (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is O=C(Nc1cccc(F)c1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1.
What is the InChIKey of (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
The InChIKey is DJOQFTNZDYJOQT-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H19FN4O4/c18-10-2-1-3-11(6-10)19-17(26)20-4-5-21-14(9-20)16(25)22-8-12(23)7-13(22)15(21)24/h1-3,6,12-14,23H,4-5,7-9H2,(H,19,26)/t12-,13+,14-/m1/s1.
What are the key properties of (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide?
(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide has a molecular weight of 362.36 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide is sourced from PubChem (CID 56854009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).