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

C18H21ClFN5O3 — CID 156645436

IUPACtert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C18H21ClFN5O3/c1-18(2,3)28-17(27)25-9-4-5-10(25)8-24(7-9)15-11-6-21-14(19)12(20)13(11)22-16(26)23-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,22,23,26)
InChIKeySHDALBPEYMHRNZ-UHFFFAOYSA-N
MW409.85 g/mol
LogP2.70
Rot. Bonds1

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

tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156645436) has the molecular formula C18H21ClFN5O3 and a molecular weight of 409.85 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156645436
Molecular FormulaC18H21ClFN5O3
Molecular Weight409.85 g/mol
Exact Mass409.13
IUPAC Nametert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C18H21ClFN5O3/c1-18(2,3)28-17(27)25-9-4-5-10(25)8-24(7-9)15-11-6-21-14(19)12(20)13(11)22-16(26)23-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,22,23,26)
InChIKeySHDALBPEYMHRNZ-UHFFFAOYSA-N
XLogP2.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-butyl N-[5-chloro-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridin-4-yl]carbamate
CID 139405197
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
CID 139405648
tert-butyl (1R,5R)-6-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 154644287
Tert-butyl 4-[6-chloro-4-(chloromethylideneamino)-5-fluoropyridine-3-carboximidoyl]piperazine-1-carboxylate
CID 154990747
tert-butyl N-[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-4-yl]carbamate
CID 155222506
tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate
CID 155630721
tert-butyl N-[5-chloro-2-[(1R,5S)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]carbamate
CID 155630739
tert-butyl (1S,5S)-3-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117294
tert-butyl (1R,5S)-3-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117296
Tert-butyl 3-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156124765
Tert-butyl 3-[7-chloro-8-fluoro-2-(methylamino)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156125283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156645436) is tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(=O)[nH]c3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SHDALBPEYMHRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O3/c1-18(2,3)28-17(27)25-9-4-5-10(25)8-24(7-9)15-11-6-21-14(19)12(20)13(11)22-16(26)23-15/h6,9-10H,4-5,7-8H2,1-3H3,(H,22,23,26).
What are the key properties of tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 409.85 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156645436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).