(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C20H21F2N3O — CID 20627676

IUPAC(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cccc(F)c1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C20H21F2N3O/c21-16-2-1-3-17(22)19(16)24-13-8-12-11-26-7-6-25-18-4-5-23-10-15(18)14(9-13)20(12)25/h1-3,8-9,15,18,23-24H,4-7,10-11H2/t15-,18-/m0/s1
InChIKeyUXDQCUQZRRXDOD-YJBOKZPZSA-N
MW357.40 g/mol
LogP3.50
Rot. Bonds2

About (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20627676) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20627676
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cccc(F)c1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C20H21F2N3O/c21-16-2-1-3-17(22)19(16)24-13-8-12-11-26-7-6-25-18-4-5-23-10-15(18)14(9-13)20(12)25/h1-3,8-9,15,18,23-24H,4-7,10-11H2/t15-,18-/m0/s1
InChIKeyUXDQCUQZRRXDOD-YJBOKZPZSA-N
XLogP3.50
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20627676) is (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1cccc(F)c1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2.
What is the InChIKey of (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is UXDQCUQZRRXDOD-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H21F2N3O/c21-16-2-1-3-17(22)19(16)24-13-8-12-11-26-7-6-25-18-4-5-23-10-15(18)14(9-13)20(12)25/h1-3,8-9,15,18,23-24H,4-7,10-11H2/t15-,18-/m0/s1.
What are the key properties of (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 357.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 20627676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).