2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol

C23H31F2N5O5 — CID 176950900

IUPAC2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol
SMILESCOc1nc(C)c(F)c2nc(OC(O)O)nc(N3CCCOC4CC43)c12.FC1CC2CCCN2C1
InChIInChI=1S/C16H19FN4O5.C7H12FN/c1-7-11(17)12-10(14(18-7)24-2)13(20-15(19-12)26-16(22)23)21-4-3-5-25-9-6-8(9)21;8-6-4-7-2-1-3-9(7)5-6/h8-9,16,22-23H,3-6H2,1-2H3;6-7H,1-5H2
InChIKeyXPGIPDOHCVMTCH-UHFFFAOYSA-N
MW495.53 g/mol
LogP1.69
Rot. Bonds4

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol (PubChem CID 176950900) has the molecular formula C23H31F2N5O5 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol.

Molecular Properties

Compound Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol
PubChem CID176950900
Molecular FormulaC23H31F2N5O5
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol
SMILESCOc1nc(C)c(F)c2nc(OC(O)O)nc(N3CCCOC4CC43)c12.FC1CC2CCCN2C1
InChIInChI=1S/C16H19FN4O5.C7H12FN/c1-7-11(17)12-10(14(18-7)24-2)13(20-15(19-12)26-16(22)23)21-4-3-5-25-9-6-8(9)21;8-6-4-7-2-1-3-9(7)5-6/h8-9,16,22-23H,3-6H2,1-2H3;6-7H,1-5H2
InChIKeyXPGIPDOHCVMTCH-UHFFFAOYSA-N
XLogP1.69
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol with MolForge

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Related Compounds

ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170595231
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170956336
7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167468415
5-chloro-6-fluoro-4-(6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)naphthalen-2-ol;ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974261
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
CID 176951389
2-amino-4-[6-chloro-4-(5-cyclopropyl-1,4-oxazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170967503
4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766510
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-[8-(methoxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 156645869
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 156645746
4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171105929
2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169201939

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol?
The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol (CID 176950900) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol.
What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol?
The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol is COc1nc(C)c(F)c2nc(OC(O)O)nc(N3CCCOC4CC43)c12.FC1CC2CCCN2C1.
What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol?
The InChIKey is XPGIPDOHCVMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5.C7H12FN/c1-7-11(17)12-10(14(18-7)24-2)13(20-15(19-12)26-16(22)23)21-4-3-5-25-9-6-8(9)21;8-6-4-7-2-1-3-9(7)5-6/h8-9,16,22-23H,3-6H2,1-2H3;6-7H,1-5H2.
What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol?
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol has a molecular weight of 495.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol is sourced from PubChem (CID 176950900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).