(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid

C13H10FN3O2 — CID 154028932

IUPAC(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
SMILESO=C(O)C1[C@@H]2Cc3cnn(-c4ccc(F)cn4)c3[C@@H]12
InChIInChI=1S/C13H10FN3O2/c14-7-1-2-9(15-5-7)17-12-6(4-16-17)3-8-10(12)11(8)13(18)19/h1-2,4-5,8,10-11H,3H2,(H,18,19)/t8-,10-,11?/m1/s1
InChIKeySMZLYMMGRSHVER-TZIJJQLOSA-N
MW259.24 g/mol
LogP1.38
Rot. Bonds2

About (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid

(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid (PubChem CID 154028932) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
PubChem CID154028932
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
SMILESO=C(O)C1[C@@H]2Cc3cnn(-c4ccc(F)cn4)c3[C@@H]12
InChIInChI=1S/C13H10FN3O2/c14-7-1-2-9(15-5-7)17-12-6(4-16-17)3-8-10(12)11(8)13(18)19/h1-2,4-5,8,10-11H,3H2,(H,18,19)/t8-,10-,11?/m1/s1
InChIKeySMZLYMMGRSHVER-TZIJJQLOSA-N
XLogP1.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The IUPAC name of (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid (CID 154028932) is (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid.
What is the SMILES notation for (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The canonical SMILES for (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid is O=C(O)C1[C@@H]2Cc3cnn(-c4ccc(F)cn4)c3[C@@H]12.
What is the InChIKey of (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The InChIKey is SMZLYMMGRSHVER-TZIJJQLOSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-7-1-2-9(15-5-7)17-12-6(4-16-17)3-8-10(12)11(8)13(18)19/h1-2,4-5,8,10-11H,3H2,(H,18,19)/t8-,10-,11?/m1/s1.
What are the key properties of (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
(2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(5-fluoro-2-pyridinyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid is sourced from PubChem (CID 154028932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).