(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one

C18H15FN2O2 — CID 90838336

IUPAC(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2ccc(F)c3ccccc23)c(O)c2n1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C18H15FN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m1/s1
InChIKeyZYXNTXHAXVMYSU-MNOVXSKESA-N
MW310.33 g/mol
LogP3.46
Rot. Bonds1

About (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90838336) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90838336
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=c1n(-c2ccc(F)c3ccccc23)c(O)c2n1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C18H15FN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m1/s1
InChIKeyZYXNTXHAXVMYSU-MNOVXSKESA-N
XLogP3.46
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90838336) is (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=c1n(-c2ccc(F)c3ccccc23)c(O)c2n1[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is ZYXNTXHAXVMYSU-MNOVXSKESA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,22H,5-6,9H2/t10-,11+/m1/s1.
What are the key properties of (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 310.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-fluoronaphthalen-1-yl)-5-hydroxy-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90838336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).