10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

About 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172588177) has the molecular formula C25H34ClFN6OS and a molecular weight of 521.11 g/mol. Its IUPAC name is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name	10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID	172588177
Molecular Formula	C25H34ClFN6OS
Molecular Weight	521.11 g/mol
Exact Mass	520.22
IUPAC Name	10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILES	CC.COc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(Cl)nccc12.FC1CC2CCCN2C1
InChI	InChI=1S/C16H16ClN5OS.C7H12FN.C2H6/c1-23-16-20-14(22-6-8-2-3-9(7-22)19-8)11-10-4-5-18-13(17)12(10)24-15(11)21-16;8-6-4-7-2-1-3-9(7)5-6;1-2/h4-5,8-9,19H,2-3,6-7H2,1H3;6-7H,1-5H2;1-2H3
InChIKey	XVOXLJNJRBJIIA-UHFFFAOYSA-N
XLogP	5.06
TPSA	66.41 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172588177) is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.COc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(Cl)nccc12.FC1CC2CCCN2C1.

What is the InChIKey of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is XVOXLJNJRBJIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS.C7H12FN.C2H6/c1-23-16-20-14(22-6-8-2-3-9(7-22)19-8)11-10-4-5-18-13(17)12(10)24-15(11)21-16;8-6-4-7-2-1-3-9(7)5-6;1-2/h4-5,8-9,19H,2-3,6-7H2,1H3;6-7H,1-5H2;1-2H3.

What are the key properties of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 521.11 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172588177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).