(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine

C32H36FN7O2 — CID 122694887

IUPAC(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H36FN7O2/c1-19-17-39(18-20(2)42-19)28-10-9-25-29-27(15-23(16-34-29)30-21(3)36-37-38(30)4)40(32(25)35-28)31(22-11-13-41-14-12-22)24-7-5-6-8-26(24)33/h5-10,15-16,19-20,22,31H,11-14,17-18H2,1-4H3/t19-,20+,31?
InChIKeyIOOLJDYHAXYOSK-DKQTUJEZSA-N
MW569.69 g/mol
LogP5.46
Rot. Bonds5

About (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine (PubChem CID 122694887) has the molecular formula C32H36FN7O2 and a molecular weight of 569.69 g/mol. Its IUPAC name is (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine
PubChem CID122694887
Molecular FormulaC32H36FN7O2
Molecular Weight569.69 g/mol
Exact Mass569.29
IUPAC Name(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H36FN7O2/c1-19-17-39(18-20(2)42-19)28-10-9-25-29-27(15-23(16-34-29)30-21(3)36-37-38(30)4)40(32(25)35-28)31(22-11-13-41-14-12-22)24-7-5-6-8-26(24)33/h5-10,15-16,19-20,22,31H,11-14,17-18H2,1-4H3/t19-,20+,31?
InChIKeyIOOLJDYHAXYOSK-DKQTUJEZSA-N
XLogP5.46
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine (CID 122694887) is (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine is Cc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine?
The InChIKey is IOOLJDYHAXYOSK-DKQTUJEZSA-N. The full InChI is InChI=1S/C32H36FN7O2/c1-19-17-39(18-20(2)42-19)28-10-9-25-29-27(15-23(16-34-29)30-21(3)36-37-38(30)4)40(32(25)35-28)31(22-11-13-41-14-12-22)24-7-5-6-8-26(24)33/h5-10,15-16,19-20,22,31H,11-14,17-18H2,1-4H3/t19-,20+,31?.
What are the key properties of (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine has a molecular weight of 569.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 122694887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).