tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate

C17H20Cl2FN5O3 — CID 168987535

IUPACtert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C17H20Cl2FN5O3/c1-17(2,3)28-16(26)22-9-7-25(4-5-27-8-9)14-10-6-21-13(18)11(20)12(10)23-15(19)24-14/h6,9H,4-5,7-8H2,1-3H3,(H,22,26)
InChIKeyGSLSGVGYFIYVGG-UHFFFAOYSA-N
MW432.28 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate

tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate (PubChem CID 168987535) has the molecular formula C17H20Cl2FN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
PubChem CID168987535
Molecular FormulaC17H20Cl2FN5O3
Molecular Weight432.28 g/mol
Exact Mass431.09
IUPAC Nametert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C17H20Cl2FN5O3/c1-17(2,3)28-16(26)22-9-7-25(4-5-27-8-9)14-10-6-21-13(18)11(20)12(10)23-15(19)24-14/h6,9H,4-5,7-8H2,1-3H3,(H,22,26)
InChIKeyGSLSGVGYFIYVGG-UHFFFAOYSA-N
XLogP3.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776221
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171657041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate (CID 168987535) is tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate is CC(C)(C)OC(=O)NC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate?
The InChIKey is GSLSGVGYFIYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2FN5O3/c1-17(2,3)28-16(26)22-9-7-25(4-5-27-8-9)14-10-6-21-13(18)11(20)12(10)23-15(19)24-14/h6,9H,4-5,7-8H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate?
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate has a molecular weight of 432.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate is sourced from PubChem (CID 168987535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).