N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H21F4N3O — CID 22591191

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1c(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cccc1C(F)(F)F
InChIInChI=1S/C21H21F4N3O/c22-19-16(21(23,24)25)2-1-3-17(19)27-13-8-12-11-29-7-6-28-18-4-5-26-10-15(18)14(9-13)20(12)28/h1-3,8-9,15,18,26-27H,4-7,10-11H2
InChIKeyZEUBZQXCKTVXQY-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.38
Rot. Bonds2

About N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591191) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591191
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1c(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cccc1C(F)(F)F
InChIInChI=1S/C21H21F4N3O/c22-19-16(21(23,24)25)2-1-3-17(19)27-13-8-12-11-29-7-6-28-18-4-5-26-10-15(18)14(9-13)20(12)28/h1-3,8-9,15,18,26-27H,4-7,10-11H2
InChIKeyZEUBZQXCKTVXQY-UHFFFAOYSA-N
XLogP4.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-fluoro-3-(trifluoromethyl)phenyl]-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 N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591191) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-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 N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1c(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cccc1C(F)(F)F.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is ZEUBZQXCKTVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-19-16(21(23,24)25)2-1-3-17(19)27-13-8-12-11-29-7-6-28-18-4-5-26-10-15(18)14(9-13)20(12)28/h1-3,8-9,15,18,26-27H,4-7,10-11H2.
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-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 407.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-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 22591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).