11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H17F3N6O2 — CID 16653992

IUPAC11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CCCN1CCOCC1
InChIInChI=1S/C16H17F3N6O2/c17-16(18,19)14-21-15-20-10-11-12(25(15)22-14)2-5-24(13(11)26)4-1-3-23-6-8-27-9-7-23/h2,5,10H,1,3-4,6-9H2
InChIKeyUXGQMTNTFPOBNK-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.18
Rot. Bonds4

About 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653992) has the molecular formula C16H17F3N6O2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653992
Molecular FormulaC16H17F3N6O2
Molecular Weight382.35 g/mol
Exact Mass382.14
IUPAC Name11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CCCN1CCOCC1
InChIInChI=1S/C16H17F3N6O2/c17-16(18,19)14-21-15-20-10-11-12(25(15)22-14)2-5-24(13(11)26)4-1-3-23-6-8-27-9-7-23/h2,5,10H,1,3-4,6-9H2
InChIKeyUXGQMTNTFPOBNK-UHFFFAOYSA-N
XLogP1.18
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653992) is 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CCCN1CCOCC1.
What is the InChIKey of 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UXGQMTNTFPOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2/c17-16(18,19)14-21-15-20-10-11-12(25(15)22-14)2-5-24(13(11)26)4-1-3-23-6-8-27-9-7-23/h2,5,10H,1,3-4,6-9H2.
What are the key properties of 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 382.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-morpholin-4-ylpropyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).