6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol

C13H11Cl2FN4O3 — CID 176951112

IUPAC6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol
SMILESOC1(O)CCOC2CC2N1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H11Cl2FN4O3/c14-10-8(16)9-5(4-17-10)11(19-12(15)18-9)20-6-3-7(6)23-2-1-13(20,21)22/h4,6-7,21-22H,1-3H2
InChIKeyMAOAWLBGMPXFJC-UHFFFAOYSA-N
MW361.16 g/mol
LogP1.48
Rot. Bonds1

About 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol

6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol (PubChem CID 176951112) has the molecular formula C13H11Cl2FN4O3 and a molecular weight of 361.16 g/mol. Its IUPAC name is 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol.

Molecular Properties

Compound Name6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol
PubChem CID176951112
Molecular FormulaC13H11Cl2FN4O3
Molecular Weight361.16 g/mol
Exact Mass360.02
IUPAC Name6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol
SMILESOC1(O)CCOC2CC2N1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H11Cl2FN4O3/c14-10-8(16)9-5(4-17-10)11(19-12(15)18-9)20-6-3-7(6)23-2-1-13(20,21)22/h4,6-7,21-22H,1-3H2
InChIKeyMAOAWLBGMPXFJC-UHFFFAOYSA-N
XLogP1.48
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
CID 164534310
(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534336
(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534367
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-[7-Chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534543
1-[7-Chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534569
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
1-[7-Chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 164534780
4-[7-Chloro-8-fluoro-2-[(2-methyl-1-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534855
(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol
CID 164534900
4-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)morpholine
CID 164535015
(3R)-1-[7-chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535019

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol?
The IUPAC name of 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol (CID 176951112) is 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol.
What is the SMILES notation for 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol?
The canonical SMILES for 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol is OC1(O)CCOC2CC2N1c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol?
The InChIKey is MAOAWLBGMPXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O3/c14-10-8(16)9-5(4-17-10)11(19-12(15)18-9)20-6-3-7(6)23-2-1-13(20,21)22/h4,6-7,21-22H,1-3H2.
What are the key properties of 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol?
6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol has a molecular weight of 361.16 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol is sourced from PubChem (CID 176951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).