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

C14H13ClF2N4O — CID 176776217

IUPAC(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
SMILESCc1c(Cl)ncc2c(N3CCOCC4[C@H](F)[C@H]43)nc(F)nc12
InChIInChI=1S/C14H13ClF2N4O/c1-6-10-7(4-18-12(6)15)13(20-14(17)19-10)21-2-3-22-5-8-9(16)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8?,9-,11-/m0/s1
InChIKeyDIROWWLGWILPBB-PCFYAGROSA-N
MW326.73 g/mol
LogP2.30
Rot. Bonds1

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

(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 176776217) has the molecular formula C14H13ClF2N4O and a molecular weight of 326.73 g/mol. Its IUPAC name is (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
PubChem CID176776217
Molecular FormulaC14H13ClF2N4O
Molecular Weight326.73 g/mol
Exact Mass326.07
IUPAC Name(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
SMILESCc1c(Cl)ncc2c(N3CCOCC4[C@H](F)[C@H]43)nc(F)nc12
InChIInChI=1S/C14H13ClF2N4O/c1-6-10-7(4-18-12(6)15)13(20-14(17)19-10)21-2-3-22-5-8-9(16)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8?,9-,11-/m0/s1
InChIKeyDIROWWLGWILPBB-PCFYAGROSA-N
XLogP2.30
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,7S,8R)-2-(2,7-dichloro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 177267548
(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
CID 176951483
(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
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
CID 176951731
8-fluoro-7-(6-fluoro-5-methylisoquinolin-4-yl)-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951314
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
CID 172556442
(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
CID 176776494
4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473
4-(4-chloro-1,2,5-thiadiazol-3-yl)-3-methylmorpholine
CID 43808294

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The IUPAC name of (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane (CID 176776217) is (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The canonical SMILES for (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is Cc1c(Cl)ncc2c(N3CCOCC4[C@H](F)[C@H]43)nc(F)nc12.
What is the InChIKey of (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
The InChIKey is DIROWWLGWILPBB-PCFYAGROSA-N. The full InChI is InChI=1S/C14H13ClF2N4O/c1-6-10-7(4-18-12(6)15)13(20-14(17)19-10)21-2-3-22-5-8-9(16)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8?,9-,11-/m0/s1.
What are the key properties of (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 326.73 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176776217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).