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

C13H10Cl3FN4O — CID 176776221

IUPAC(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1c(Cl)ncc2c(N3CCOC[C@@H]4C3[C@H]4Cl)nc(Cl)nc12
InChIInChI=1S/C13H10Cl3FN4O/c14-7-6-4-22-2-1-21(10(6)7)12-5-3-18-11(15)8(17)9(5)19-13(16)20-12/h3,6-7,10H,1-2,4H2/t6-,7-,10?/m0/s1
InChIKeyJUBKQUVQUQZVBM-CKZABAASSA-N
MW363.61 g/mol
LogP2.91
Rot. Bonds1

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

(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 176776221) has the molecular formula C13H10Cl3FN4O and a molecular weight of 363.61 g/mol. Its IUPAC name is (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
PubChem CID176776221
Molecular FormulaC13H10Cl3FN4O
Molecular Weight363.61 g/mol
Exact Mass361.99
IUPAC Name(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1c(Cl)ncc2c(N3CCOC[C@@H]4C3[C@H]4Cl)nc(Cl)nc12
InChIInChI=1S/C13H10Cl3FN4O/c14-7-6-4-22-2-1-21(10(6)7)12-5-3-18-11(15)8(17)9(5)19-13(16)20-12/h3,6-7,10H,1-2,4H2/t6-,7-,10?/m0/s1
InChIKeyJUBKQUVQUQZVBM-CKZABAASSA-N
XLogP2.91
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 ≤ 52.91
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 (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-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
(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
(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
(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
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
CID 175526535
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
CID 178101246
2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 156645727
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The IUPAC name of (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) is (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane.
What is the SMILES notation for (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The canonical SMILES for (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane is Fc1c(Cl)ncc2c(N3CCOC[C@@H]4C3[C@H]4Cl)nc(Cl)nc12.
What is the InChIKey of (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
The InChIKey is JUBKQUVQUQZVBM-CKZABAASSA-N. The full InChI is InChI=1S/C13H10Cl3FN4O/c14-7-6-4-22-2-1-21(10(6)7)12-5-3-18-11(15)8(17)9(5)19-13(16)20-12/h3,6-7,10H,1-2,4H2/t6-,7-,10?/m0/s1.
What are the key properties of (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane?
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 363.61 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176776221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).