(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine

C24H28ClFN6O2 — CID 118115574

IUPAC(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
SMILESCCOc1c(F)cc(CN2Cn3ncnc3-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl
InChIInChI=1S/C24H28ClFN6O2/c1-4-33-22-20(25)6-17(7-21(22)26)12-31-14-32-24(28-13-29-32)19-5-18(8-27-23(19)31)11-30-9-15(2)34-16(3)10-30/h5-8,13,15-16H,4,9-12,14H2,1-3H3/t15-,16+
InChIKeyRLUBDBLVABZKQG-IYBDPMFKSA-N
MW486.98 g/mol
LogP4.12
Rot. Bonds6

About (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine

(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 118115574) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
PubChem CID118115574
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC Name(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
SMILESCCOc1c(F)cc(CN2Cn3ncnc3-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl
InChIInChI=1S/C24H28ClFN6O2/c1-4-33-22-20(25)6-17(7-21(22)26)12-31-14-32-24(28-13-29-32)19-5-18(8-27-23(19)31)11-30-9-15(2)34-16(3)10-30/h5-8,13,15-16H,4,9-12,14H2,1-3H3/t15-,16+
InChIKeyRLUBDBLVABZKQG-IYBDPMFKSA-N
XLogP4.12
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine (CID 118115574) is (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine is CCOc1c(F)cc(CN2Cn3ncnc3-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl.
What is the InChIKey of (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?
The InChIKey is RLUBDBLVABZKQG-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-4-33-22-20(25)6-17(7-21(22)26)12-31-14-32-24(28-13-29-32)19-5-18(8-27-23(19)31)11-30-9-15(2)34-16(3)10-30/h5-8,13,15-16H,4,9-12,14H2,1-3H3/t15-,16+.
What are the key properties of (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 486.98 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 118115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).