7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

C13H11Cl2FN4O2 — CID 176951006

IUPAC7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOCC3C2[C@H]3Cl)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11Cl2FN4O2/c14-7-6-4-22-2-1-20(10(6)7)12-5-3-17-11(15)8(16)9(5)18-13(21)19-12/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6?,7-,10?/m0/s1
InChIKeyRMYOMHDWGKQGFI-DSQUFTABSA-N
MW345.16 g/mol
LogP1.55
Rot. Bonds1

About 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176951006) has the molecular formula C13H11Cl2FN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176951006
Molecular FormulaC13H11Cl2FN4O2
Molecular Weight345.16 g/mol
Exact Mass344.02
IUPAC Name7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOCC3C2[C@H]3Cl)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11Cl2FN4O2/c14-7-6-4-22-2-1-20(10(6)7)12-5-3-17-11(15)8(16)9(5)18-13(21)19-12/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6?,7-,10?/m0/s1
InChIKeyRMYOMHDWGKQGFI-DSQUFTABSA-N
XLogP1.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176338641
(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
7-chloro-4-(5,5-dihydroxy-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950829
7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8lambda3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950910
7-chloro-8-fluoro-4-[(1R,7S)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950962
7-chloro-8-fluoro-4-[(8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951052
7-chloro-4-[(1S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951246
7-chloro-8-fluoro-4-[(1S,6R,7S)-7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951340
7-chloro-8-fluoro-4-[(7R,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951355
4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951423
7-chloro-8-fluoro-4-[(7R,8R)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951596
7-chloro-4-[(1R,7R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951674

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176951006) is 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCOCC3C2[C@H]3Cl)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is RMYOMHDWGKQGFI-DSQUFTABSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O2/c14-7-6-4-22-2-1-20(10(6)7)12-5-3-17-11(15)8(16)9(5)18-13(21)19-12/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6?,7-,10?/m0/s1.
What are the key properties of 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 345.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176951006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).