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

C16H17ClFN5O4S — CID 170357150

IUPAC(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C16H17ClFN5O4S/c1-28-15-20-11-9(13(24)22-15)14(21-12(17)10(11)18)27-5-7-8-3-2-6(4-19-7)23(8)16(25)26/h6-8,19H,2-5H2,1H3,(H,25,26)(H,20,22,24)/t6-,7-,8+/m1/s1
InChIKeyZIGLPCHXQFYYAU-PRJMDXOYSA-N
MW429.86 g/mol
LogP1.69
Rot. Bonds4

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

(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170357150) has the molecular formula C16H17ClFN5O4S and a molecular weight of 429.86 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170357150
Molecular FormulaC16H17ClFN5O4S
Molecular Weight429.86 g/mol
Exact Mass429.07
IUPAC Name(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C16H17ClFN5O4S/c1-28-15-20-11-9(13(24)22-15)14(21-12(17)10(11)18)27-5-7-8-3-2-6(4-19-7)23(8)16(25)26/h6-8,19H,2-5H2,1H3,(H,25,26)(H,20,22,24)/t6-,7-,8+/m1/s1
InChIKeyZIGLPCHXQFYYAU-PRJMDXOYSA-N
XLogP1.69
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170357150) is (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1.
What is the InChIKey of (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZIGLPCHXQFYYAU-PRJMDXOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O4S/c1-28-15-20-11-9(13(24)22-15)14(21-12(17)10(11)18)27-5-7-8-3-2-6(4-19-7)23(8)16(25)26/h6-8,19H,2-5H2,1H3,(H,25,26)(H,20,22,24)/t6-,7-,8+/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 429.86 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170357150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).