7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

C22H29F3N4O2 — CID 78103922

IUPAC7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccc(N4CCOCC4)cc3)CC2N1CC(F)(F)F
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)13-29-19-11-15(3-6-17(19)20-18(21(29)30)12-26-27-20)14-1-4-16(5-2-14)28-7-9-31-10-8-28/h1-2,4-5,15,17-20,26-27H,3,6-13H2
InChIKeyNNIJMXHCSMTBSA-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.27
Rot. Bonds3

About 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 78103922) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID78103922
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccc(N4CCOCC4)cc3)CC2N1CC(F)(F)F
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)13-29-19-11-15(3-6-17(19)20-18(21(29)30)12-26-27-20)14-1-4-16(5-2-14)28-7-9-31-10-8-28/h1-2,4-5,15,17-20,26-27H,3,6-13H2
InChIKeyNNIJMXHCSMTBSA-UHFFFAOYSA-N
XLogP2.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (CID 78103922) is 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is O=C1C2CNNC2C2CCC(c3ccc(N4CCOCC4)cc3)CC2N1CC(F)(F)F.
What is the InChIKey of 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is NNIJMXHCSMTBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c23-22(24,25)13-29-19-11-15(3-6-17(19)20-18(21(29)30)12-26-27-20)14-1-4-16(5-2-14)28-7-9-31-10-8-28/h1-2,4-5,15,17-20,26-27H,3,6-13H2.
What are the key properties of 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 438.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-morpholin-4-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 78103922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).