(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

C14H13Cl2FN4O — CID 177267548

IUPAC(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
SMILESCc1c(Cl)ncc2c(N3CCOC[C@H]4[C@@H](F)[C@@H]43)nc(Cl)nc12
InChIInChI=1S/C14H13Cl2FN4O/c1-6-10-7(4-18-12(6)15)13(20-14(16)19-10)21-2-3-22-5-8-9(17)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8-,9+,11+/m0/s1
InChIKeyAVXCZXQFSXZIMX-IQJOONFLSA-N
MW343.19 g/mol
LogP2.81
Rot. Bonds1

About (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

(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 (PubChem CID 177267548) has the molecular formula C14H13Cl2FN4O and a molecular weight of 343.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177267548
Molecular FormulaC14H13Cl2FN4O
Molecular Weight343.19 g/mol
Exact Mass342.05
IUPAC Name(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
SMILESCc1c(Cl)ncc2c(N3CCOC[C@H]4[C@@H](F)[C@@H]43)nc(Cl)nc12
InChIInChI=1S/C14H13Cl2FN4O/c1-6-10-7(4-18-12(6)15)13(20-14(16)19-10)21-2-3-22-5-8-9(17)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8-,9+,11+/m0/s1
InChIKeyAVXCZXQFSXZIMX-IQJOONFLSA-N
XLogP2.81
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
(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
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
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
(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581544
2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 87336767

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Cl)ncc2c(N3CCOC[C@H]4[C@@H](F)[C@@H]43)nc(Cl)nc12.
What is the InChIKey of (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?
The InChIKey is AVXCZXQFSXZIMX-IQJOONFLSA-N. The full InChI is InChI=1S/C14H13Cl2FN4O/c1-6-10-7(4-18-12(6)15)13(20-14(16)19-10)21-2-3-22-5-8-9(17)11(8)21/h4,8-9,11H,2-3,5H2,1H3/t8-,9+,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177267548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).