(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C22H25FN2O2 — CID 171835671

IUPAC(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(OCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCCO4)cc1
InChIInChI=1S/C22H25FN2O2/c23-16-5-7-17(8-6-16)26-14-12-24-11-9-20-19(15-24)18-3-1-4-21-22(18)25(20)10-2-13-27-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m0/s1
InChIKeyQIFHJJAUZBJCFV-PMACEKPBSA-N
MW368.45 g/mol
LogP3.67
Rot. Bonds4

About (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 171835671) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID171835671
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(OCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCCO4)cc1
InChIInChI=1S/C22H25FN2O2/c23-16-5-7-17(8-6-16)26-14-12-24-11-9-20-19(15-24)18-3-1-4-21-22(18)25(20)10-2-13-27-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m0/s1
InChIKeyQIFHJJAUZBJCFV-PMACEKPBSA-N
XLogP3.67
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 171835671) is (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Fc1ccc(OCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CCCO4)cc1.
What is the InChIKey of (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is QIFHJJAUZBJCFV-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-16-5-7-17(8-6-16)26-14-12-24-11-9-20-19(15-24)18-3-1-4-21-22(18)25(20)10-2-13-27-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m0/s1.
What are the key properties of (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 368.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-14-[2-(4-fluorophenoxy)ethyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 171835671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).