tert-butyl (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-carboxylate

C20H25ClFN5O4S — CID 165124435

IUPACtert-butyl (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-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C20H25ClFN5O4S/c1-20(2,3)31-19(29)27-9-5-6-11(27)10(23-7-9)8-30-17-12-14(13(22)15(21)25-17)24-18(32-4)26-16(12)28/h9-11,23H,5-8H2,1-4H3,(H,24,26,28)/t9-,10-,11+/m1/s1
InChIKeyDHVLQOBLZYWSRH-MXWKQRLJSA-N
MW485.97 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (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-carboxylate

tert-butyl (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-carboxylate (PubChem CID 165124435) has the molecular formula C20H25ClFN5O4S and a molecular weight of 485.97 g/mol. Its IUPAC name is tert-butyl (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-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-carboxylate
PubChem CID165124435
Molecular FormulaC20H25ClFN5O4S
Molecular Weight485.97 g/mol
Exact Mass485.13
IUPAC Nametert-butyl (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-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C20H25ClFN5O4S/c1-20(2,3)31-19(29)27-9-5-6-11(27)10(23-7-9)8-30-17-12-14(13(22)15(21)25-17)24-18(32-4)26-16(12)28/h9-11,23H,5-8H2,1-4H3,(H,24,26,28)/t9-,10-,11+/m1/s1
InChIKeyDHVLQOBLZYWSRH-MXWKQRLJSA-N
XLogP2.95
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-carboxylate?
The IUPAC name of tert-butyl (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-carboxylate (CID 165124435) is tert-butyl (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-carboxylate.
What is the SMILES notation for tert-butyl (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-carboxylate?
The canonical SMILES for tert-butyl (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-carboxylate is CSc1nc2c(F)c(Cl)nc(OC[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (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-carboxylate?
The InChIKey is DHVLQOBLZYWSRH-MXWKQRLJSA-N. The full InChI is InChI=1S/C20H25ClFN5O4S/c1-20(2,3)31-19(29)27-9-5-6-11(27)10(23-7-9)8-30-17-12-14(13(22)15(21)25-17)24-18(32-4)26-16(12)28/h9-11,23H,5-8H2,1-4H3,(H,24,26,28)/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (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-carboxylate?
tert-butyl (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-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-carboxylate is sourced from PubChem (CID 165124435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).