(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane

C13H10Cl3FN4O — CID 176776741

IUPAC(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane
SMILESFc1c(Cl)ncc2c(N3CCCO[C@@H]4C3[C@H]4Cl)nc(Cl)nc12
InChIInChI=1S/C13H10Cl3FN4O/c14-6-9-10(6)22-3-1-2-21(9)12-5-4-18-11(15)7(17)8(5)19-13(16)20-12/h4,6,9-10H,1-3H2/t6-,9?,10+/m1/s1
InChIKeyIYUYGINUSFRUBQ-UEYWXQRQSA-N
MW363.61 g/mol
LogP3.06
Rot. Bonds1

About (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane

(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane (PubChem CID 176776741) has the molecular formula C13H10Cl3FN4O and a molecular weight of 363.61 g/mol. Its IUPAC name is (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane
PubChem CID176776741
Molecular FormulaC13H10Cl3FN4O
Molecular Weight363.61 g/mol
Exact Mass361.99
IUPAC Name(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane
SMILESFc1c(Cl)ncc2c(N3CCCO[C@@H]4C3[C@H]4Cl)nc(Cl)nc12
InChIInChI=1S/C13H10Cl3FN4O/c14-6-9-10(6)22-3-1-2-21(9)12-5-4-18-11(15)7(17)8(5)19-13(16)20-12/h4,6,9-10H,1-3H2/t6-,9?,10+/m1/s1
InChIKeyIYUYGINUSFRUBQ-UEYWXQRQSA-N
XLogP3.06
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
CID 164534310
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
(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
4-(7-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
1-[1-[[7-chloro-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 166139881
4-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139905
4-[7-Chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 166139985
4-(7-Chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 167468369
4-(7-Chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 167468398
4-(Azepan-1-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 169000745
3-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 169184666

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane?
The IUPAC name of (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane (CID 176776741) is (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane?
The canonical SMILES for (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane is Fc1c(Cl)ncc2c(N3CCCO[C@@H]4C3[C@H]4Cl)nc(Cl)nc12.
What is the InChIKey of (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane?
The InChIKey is IYUYGINUSFRUBQ-UEYWXQRQSA-N. The full InChI is InChI=1S/C13H10Cl3FN4O/c14-6-9-10(6)22-3-1-2-21(9)12-5-4-18-11(15)7(17)8(5)19-13(16)20-12/h4,6,9-10H,1-3H2/t6-,9?,10+/m1/s1.
What are the key properties of (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane?
(1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane has a molecular weight of 363.61 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-8-chloro-6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176776741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).