(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C14H13ClFN5O3 — CID 174214089

IUPAC(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C14H13ClFN5O3/c15-11-9(16)10-8(3-17-11)12(19-13(22)18-10)20-4-6-1-2-7(5-20)21(6)14(23)24/h3,6-7H,1-2,4-5H2,(H,23,24)(H,18,19,22)/t6-,7+
InChIKeyWXVDXZUJHHTYOO-KNVOCYPGSA-N
MW353.74 g/mol
LogP1.44
Rot. Bonds1

About (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174214089) has the molecular formula C14H13ClFN5O3 and a molecular weight of 353.74 g/mol. Its IUPAC name is (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174214089
Molecular FormulaC14H13ClFN5O3
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C14H13ClFN5O3/c15-11-9(16)10-8(3-17-11)12(19-13(22)18-10)20-4-6-1-2-7(5-20)21(6)14(23)24/h3,6-7H,1-2,4-5H2,(H,23,24)(H,18,19,22)/t6-,7+
InChIKeyWXVDXZUJHHTYOO-KNVOCYPGSA-N
XLogP1.44
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174214089) is (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@@H]2CC[C@H]1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2.
What is the InChIKey of (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WXVDXZUJHHTYOO-KNVOCYPGSA-N. The full InChI is InChI=1S/C14H13ClFN5O3/c15-11-9(16)10-8(3-17-11)12(19-13(22)18-10)20-4-6-1-2-7(5-20)21(6)14(23)24/h3,6-7H,1-2,4-5H2,(H,23,24)(H,18,19,22)/t6-,7+.
What are the key properties of (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 353.74 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174214089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).