2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine

C27H33FN2O2 — CID 91586274

IUPAC2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1COc2ccccc2-c2c([C@@H]3CCCC[C@H]3F)c3ccccc3n2C1
InChIInChI=1S/C27H33FN2O2/c1-29(2)15-16-31-19-17-30-24-13-7-4-10-21(24)26(20-9-3-6-12-23(20)28)27(30)22-11-5-8-14-25(22)32-18-19/h4-5,7-8,10-11,13-14,19-20,23H,3,6,9,12,15-18H2,1-2H3/t19-,20-,23-/m1/s1
InChIKeyJQPIKGCSKRDRQF-TXTKFYIRSA-N
MW436.57 g/mol
LogP5.64
Rot. Bonds5

About 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine

2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine (PubChem CID 91586274) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine
PubChem CID91586274
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1COc2ccccc2-c2c([C@@H]3CCCC[C@H]3F)c3ccccc3n2C1
InChIInChI=1S/C27H33FN2O2/c1-29(2)15-16-31-19-17-30-24-13-7-4-10-21(24)26(20-9-3-6-12-23(20)28)27(30)22-11-5-8-14-25(22)32-18-19/h4-5,7-8,10-11,13-14,19-20,23H,3,6,9,12,15-18H2,1-2H3/t19-,20-,23-/m1/s1
InChIKeyJQPIKGCSKRDRQF-TXTKFYIRSA-N
XLogP5.64
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine (CID 91586274) is 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1COc2ccccc2-c2c([C@@H]3CCCC[C@H]3F)c3ccccc3n2C1.
What is the InChIKey of 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is JQPIKGCSKRDRQF-TXTKFYIRSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-29(2)15-16-31-19-17-30-24-13-7-4-10-21(24)26(20-9-3-6-12-23(20)28)27(30)22-11-5-8-14-25(22)32-18-19/h4-5,7-8,10-11,13-14,19-20,23H,3,6,9,12,15-18H2,1-2H3/t19-,20-,23-/m1/s1.
What are the key properties of 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine?
2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 436.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10R)-19-[(1S,2R)-2-fluorocyclohexyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 91586274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).