2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine

C23H32ClFN6O — CID 169254771

IUPAC2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine
SMILESCCNCCN1c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)nc(c23)C[C@H]1CC
InChIInChI=1S/C23H32ClFN6O/c1-3-15-13-16-17-19(18(25)20(24)27-16)28-22(29-21(17)31(15)12-9-26-4-2)32-14-23-7-5-10-30(23)11-6-8-23/h15,26H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyGVYGONPHKOEDOO-OAHLLOKOSA-N
MW463.00 g/mol
LogP3.58
Rot. Bonds8

About 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine

2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine (PubChem CID 169254771) has the molecular formula C23H32ClFN6O and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine
PubChem CID169254771
Molecular FormulaC23H32ClFN6O
Molecular Weight463.00 g/mol
Exact Mass462.23
IUPAC Name2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine
SMILESCCNCCN1c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)nc(c23)C[C@H]1CC
InChIInChI=1S/C23H32ClFN6O/c1-3-15-13-16-17-19(18(25)20(24)27-16)28-22(29-21(17)31(15)12-9-26-4-2)32-14-23-7-5-10-30(23)11-6-8-23/h15,26H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyGVYGONPHKOEDOO-OAHLLOKOSA-N
XLogP3.58
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine with MolForge

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Related Compounds

US11453683, Example 310
CID 156124727
US11453683, Example 414
CID 156124767
US11453683, Example 276
CID 156125318
US20250263423, Example 1
CID 168957571
US20250263423, Example 2
CID 168957589
7-Chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidine
CID 156124763
7-Chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125377
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125489
7-But-1-en-2-yl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125535
3,8-Diazabicyclo[3.2.1]octane, 3-[7-chloro-8-fluoro-2-[[(2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-
CID 156125568
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 156645563
7-chloro-N,N-diethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 156645658

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine?
The IUPAC name of 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine (CID 169254771) is 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine?
The canonical SMILES for 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine is CCNCCN1c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)nc(c23)C[C@H]1CC.
What is the InChIKey of 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine?
The InChIKey is GVYGONPHKOEDOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32ClFN6O/c1-3-15-13-16-17-19(18(25)20(24)27-16)28-22(29-21(17)31(15)12-9-26-4-2)32-14-23-7-5-10-30(23)11-6-8-23/h15,26H,3-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine?
2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine has a molecular weight of 463.00 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-11-chloro-7-ethyl-12-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-yl]-N-ethylethanamine is sourced from PubChem (CID 169254771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).