tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H31ClFN5O4S — CID 167494802

IUPACtert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC[C@H](Oc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClFN5O4S/c1-6-7-13(16-12-9-8-11(10-26-16)30(12)22(32)34-23(2,3)4)33-20-14-17(15(25)18(24)28-20)27-21(35-5)29-19(14)31/h11-13,16,26H,6-10H2,1-5H3,(H,27,29,31)/t11-,12+,13+,16+/m1/s1
InChIKeyCLRZCMSUZPYDDY-DVZHBHJUSA-N
MW528.05 g/mol
LogP4.12
Rot. Bonds6

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

tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167494802) has the molecular formula C23H31ClFN5O4S and a molecular weight of 528.05 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167494802
Molecular FormulaC23H31ClFN5O4S
Molecular Weight528.05 g/mol
Exact Mass527.18
IUPAC Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC[C@H](Oc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClFN5O4S/c1-6-7-13(16-12-9-8-11(10-26-16)30(12)22(32)34-23(2,3)4)33-20-14-17(15(25)18(24)28-20)27-21(35-5)29-19(14)31/h11-13,16,26H,6-10H2,1-5H3,(H,27,29,31)/t11-,12+,13+,16+/m1/s1
InChIKeyCLRZCMSUZPYDDY-DVZHBHJUSA-N
XLogP4.12
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 54.12
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-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-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-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167494802) is tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCC[C@H](Oc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CLRZCMSUZPYDDY-DVZHBHJUSA-N. The full InChI is InChI=1S/C23H31ClFN5O4S/c1-6-7-13(16-12-9-8-11(10-26-16)30(12)22(32)34-23(2,3)4)33-20-14-17(15(25)18(24)28-20)27-21(35-5)29-19(14)31/h11-13,16,26H,6-10H2,1-5H3,(H,27,29,31)/t11-,12+,13+,16+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 528.05 g/mol, XLogP of 4.12, 6 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-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167494802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).