1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C25H27F3N6O3 — CID 165114708

IUPAC1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C25H27F3N6O3/c1-2-21(35)34-12-16(13-34)33-10-15(11-33)18-9-19-22(23(30-18)25(26,27)28)37-14-17-20(3-4-29-24(17)31-19)32-5-7-36-8-6-32/h2-4,9,15-16H,1,5-8,10-14H2,(H,29,31)
InChIKeyVFXBDMXGFNBZIP-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.76
Rot. Bonds4

About 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 165114708) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID165114708
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C25H27F3N6O3/c1-2-21(35)34-12-16(13-34)33-10-15(11-33)18-9-19-22(23(30-18)25(26,27)28)37-14-17-20(3-4-29-24(17)31-19)32-5-7-36-8-6-32/h2-4,9,15-16H,1,5-8,10-14H2,(H,29,31)
InChIKeyVFXBDMXGFNBZIP-UHFFFAOYSA-N
XLogP2.76
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 165114708) is 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is VFXBDMXGFNBZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-2-21(35)34-12-16(13-34)33-10-15(11-33)18-9-19-22(23(30-18)25(26,27)28)37-14-17-20(3-4-29-24(17)31-19)32-5-7-36-8-6-32/h2-4,9,15-16H,1,5-8,10-14H2,(H,29,31).
What are the key properties of 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 516.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).