4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile

C29H22F3N3O4 — CID 156695746

IUPAC4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)Oc2cccc4c2C(=C3)C(=O)N4CCN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H22F3N3O4/c30-29(31,32)22-14-18(17-33)4-7-24(22)38-20-6-5-19-15-21-27-23(2-1-3-25(27)39-26(19)16-20)35(28(21)36)9-8-34-10-12-37-13-11-34/h1-7,14-16H,8-13H2
InChIKeyYVIDWYCOOQTBIE-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.69
Rot. Bonds5

About 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile

4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695746) has the molecular formula C29H22F3N3O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695746
Molecular FormulaC29H22F3N3O4
Molecular Weight533.51 g/mol
Exact Mass533.16
IUPAC Name4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)Oc2cccc4c2C(=C3)C(=O)N4CCN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H22F3N3O4/c30-29(31,32)22-14-18(17-33)4-7-24(22)38-20-6-5-19-15-21-27-23(2-1-3-25(27)39-26(19)16-20)35(28(21)36)9-8-34-10-12-37-13-11-34/h1-7,14-16H,8-13H2
InChIKeyYVIDWYCOOQTBIE-UHFFFAOYSA-N
XLogP5.69
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile (CID 156695746) is 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc3c(c2)Oc2cccc4c2C(=C3)C(=O)N4CCN2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is YVIDWYCOOQTBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4/c30-29(31,32)22-14-18(17-33)4-7-24(22)38-20-6-5-19-15-21-27-23(2-1-3-25(27)39-26(19)16-20)35(28(21)36)9-8-34-10-12-37-13-11-34/h1-7,14-16H,8-13H2.
What are the key properties of 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile?
4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 533.51 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(2-morpholin-4-ylethyl)-11-oxo-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-5-yl]oxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).