(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one

C27H35F3N6O3 — CID 165114410

IUPAC(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.C[C@H]1Oc2c(cc(C3CNC3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21.[H][H]
InChIInChI=1S/C20H22F3N5O2.C7H11NO.H2/c1-11-16-15(28-4-6-29-7-5-28)2-3-25-19(16)27-14-8-13(12-9-24-10-12)26-18(17(14)30-11)20(21,22)23;1-2-7(9)8-5-3-4-6-8;/h2-3,8,11-12,24H,4-7,9-10H2,1H3,(H,25,27);2H,1,3-6H2;1H/t11-;;/m1../s1
InChIKeyFIYZIRKRSVHILJ-NVJADKKVSA-N
MW548.61 g/mol
LogP4.26
Rot. Bonds3

About (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one

(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 165114410) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID165114410
Molecular FormulaC27H35F3N6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC Name(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.C[C@H]1Oc2c(cc(C3CNC3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21.[H][H]
InChIInChI=1S/C20H22F3N5O2.C7H11NO.H2/c1-11-16-15(28-4-6-29-7-5-28)2-3-25-19(16)27-14-8-13(12-9-24-10-12)26-18(17(14)30-11)20(21,22)23;1-2-7(9)8-5-3-4-6-8;/h2-3,8,11-12,24H,4-7,9-10H2,1H3,(H,25,27);2H,1,3-6H2;1H/t11-;;/m1../s1
InChIKeyFIYZIRKRSVHILJ-NVJADKKVSA-N
XLogP4.26
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one (CID 165114410) is (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.C[C@H]1Oc2c(cc(C3CNC3)nc2C(F)(F)F)Nc2nccc(N3CCOCC3)c21.[H][H].
What is the InChIKey of (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is FIYZIRKRSVHILJ-NVJADKKVSA-N. The full InChI is InChI=1S/C20H22F3N5O2.C7H11NO.H2/c1-11-16-15(28-4-6-29-7-5-28)2-3-25-19(16)27-14-8-13(12-9-24-10-12)26-18(17(14)30-11)20(21,22)23;1-2-7(9)8-5-3-4-6-8;/h2-3,8,11-12,24H,4-7,9-10H2,1H3,(H,25,27);2H,1,3-6H2;1H/t11-;;/m1../s1.
What are the key properties of (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one?
(9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 548.61 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-14-(azetidin-3-yl)-9-methyl-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 165114410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).