tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H22Cl2FN5O4 — CID 167294937

IUPACtert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1nc(Cl)c(F)c3nc(Cl)[nH]c(=O)c13)NC2
InChIInChI=1S/C19H22Cl2FN5O4/c1-19(2,3)31-18(29)27-8-4-5-10(27)9(23-6-8)7-30-16-11-13(12(22)14(20)25-16)24-17(21)26-15(11)28/h8-10,23H,4-7H2,1-3H3,(H,24,26,28)
InChIKeyOZKZPAGJPYWBAR-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167294937) has the molecular formula C19H22Cl2FN5O4 and a molecular weight of 474.32 g/mol. Its IUPAC name is tert-butyl 2-[(2,7-dichloro-8-fluoro-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 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167294937
Molecular FormulaC19H22Cl2FN5O4
Molecular Weight474.32 g/mol
Exact Mass473.10
IUPAC Nametert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1nc(Cl)c(F)c3nc(Cl)[nH]c(=O)c13)NC2
InChIInChI=1S/C19H22Cl2FN5O4/c1-19(2,3)31-18(29)27-8-4-5-10(27)9(23-6-8)7-30-16-11-13(12(22)14(20)25-16)24-17(21)26-15(11)28/h8-10,23H,4-7H2,1-3H3,(H,24,26,28)
InChIKeyOZKZPAGJPYWBAR-UHFFFAOYSA-N
XLogP2.88
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2,7-dichloro-8-fluoro-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 2-[(2,7-dichloro-8-fluoro-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 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167294937) is tert-butyl 2-[(2,7-dichloro-8-fluoro-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 2-[(2,7-dichloro-8-fluoro-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 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(COc1nc(Cl)c(F)c3nc(Cl)[nH]c(=O)c13)NC2.
What is the InChIKey of tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OZKZPAGJPYWBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2FN5O4/c1-19(2,3)31-18(29)27-8-4-5-10(27)9(23-6-8)7-30-16-11-13(12(22)14(20)25-16)24-17(21)26-15(11)28/h8-10,23H,4-7H2,1-3H3,(H,24,26,28).
What are the key properties of tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 2-[(2,7-dichloro-8-fluoro-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 474.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,7-dichloro-8-fluoro-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 167294937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).