(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane

C13H11ClF2N4O — CID 176951259

IUPAC(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1nc(N2CCOC[C@H]3C[C@H]32)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H11ClF2N4O/c14-11-9(15)10-7(4-17-11)12(19-13(16)18-10)20-1-2-21-5-6-3-8(6)20/h4,6,8H,1-3,5H2/t6-,8-/m1/s1
InChIKeyLZANZHVXWLIHFZ-HTRCEHHLSA-N
MW312.71 g/mol
LogP2.18
Rot. Bonds1

About (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane

(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 176951259) has the molecular formula C13H11ClF2N4O and a molecular weight of 312.71 g/mol. Its IUPAC name is (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
PubChem CID176951259
Molecular FormulaC13H11ClF2N4O
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1nc(N2CCOC[C@H]3C[C@H]32)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H11ClF2N4O/c14-11-9(15)10-7(4-17-11)12(19-13(16)18-10)20-1-2-21-5-6-3-8(6)20/h4,6,8H,1-3,5H2/t6-,8-/m1/s1
InChIKeyLZANZHVXWLIHFZ-HTRCEHHLSA-N
XLogP2.18
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane with MolForge

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Related Compounds

7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629906
7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629954
(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
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-[7-Chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534569
1-[1-[[7-chloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 164534585
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,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol
CID 164535125

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The IUPAC name of (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane (CID 176951259) is (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The canonical SMILES for (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane is Fc1nc(N2CCOC[C@H]3C[C@H]32)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The InChIKey is LZANZHVXWLIHFZ-HTRCEHHLSA-N. The full InChI is InChI=1S/C13H11ClF2N4O/c14-11-9(15)10-7(4-17-11)12(19-13(16)18-10)20-1-2-21-5-6-3-8(6)20/h4,6,8H,1-3,5H2/t6-,8-/m1/s1.
What are the key properties of (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 312.71 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).