(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C25H31F3N6O2 — CID 165115199

IUPAC(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESC[C@H]1Oc2c(cc(C3CN(C4CCNCC4)C3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21
InChIInChI=1S/C25H31F3N6O2/c1-15-21-20(33-8-10-35-11-9-33)4-7-30-24(21)32-19-12-18(31-23(22(19)36-15)25(26,27)28)16-13-34(14-16)17-2-5-29-6-3-17/h4,7,12,15-17,29H,2-3,5-6,8-11,13-14H2,1H3,(H,30,32)/t15-/m1/s1
InChIKeyVHYRCYSDOWFJBU-OAHLLOKOSA-N
MW504.56 g/mol
LogP3.68
Rot. Bonds3

About (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 165115199) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID165115199
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESC[C@H]1Oc2c(cc(C3CN(C4CCNCC4)C3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21
InChIInChI=1S/C25H31F3N6O2/c1-15-21-20(33-8-10-35-11-9-33)4-7-30-24(21)32-19-12-18(31-23(22(19)36-15)25(26,27)28)16-13-34(14-16)17-2-5-29-6-3-17/h4,7,12,15-17,29H,2-3,5-6,8-11,13-14H2,1H3,(H,30,32)/t15-/m1/s1
InChIKeyVHYRCYSDOWFJBU-OAHLLOKOSA-N
XLogP3.68
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 165115199) is (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is C[C@H]1Oc2c(cc(C3CN(C4CCNCC4)C3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21.
What is the InChIKey of (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is VHYRCYSDOWFJBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-15-21-20(33-8-10-35-11-9-33)4-7-30-24(21)32-19-12-18(31-23(22(19)36-15)25(26,27)28)16-13-34(14-16)17-2-5-29-6-3-17/h4,7,12,15-17,29H,2-3,5-6,8-11,13-14H2,1H3,(H,30,32)/t15-/m1/s1.
What are the key properties of (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
(9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 504.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-methyl-7-morpholin-4-yl-14-(1-piperidin-4-ylazetidin-3-yl)-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 165115199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).