N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

C25H26FN3O2 — CID 110067964

IUPACN-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESFc1ccc(CCN/C2=N\CCCCCOc3ccccc3Oc3ncccc32)cc1
InChIInChI=1S/C25H26FN3O2/c26-20-12-10-19(11-13-20)14-17-28-24-21-7-6-16-29-25(21)31-23-9-3-2-8-22(23)30-18-5-1-4-15-27-24/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,27,28)
InChIKeyBMZBIAHHQWKMHT-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.15
Rot. Bonds3

About N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine

N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (PubChem CID 110067964) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
PubChem CID110067964
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
SMILESFc1ccc(CCN/C2=N\CCCCCOc3ccccc3Oc3ncccc32)cc1
InChIInChI=1S/C25H26FN3O2/c26-20-12-10-19(11-13-20)14-17-28-24-21-7-6-16-29-25(21)31-23-9-3-2-8-22(23)30-18-5-1-4-15-27-24/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,27,28)
InChIKeyBMZBIAHHQWKMHT-UHFFFAOYSA-N
XLogP5.15
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine with MolForge

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Related Compounds

N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067292
N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067303
N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067287
N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110068033
9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene
CID 110067308
10-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110074924
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-(6-methyl-2-pyridinyl)-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 175655644
N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065071

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine (CID 110067964) is N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is Fc1ccc(CCN/C2=N\CCCCCOc3ccccc3Oc3ncccc32)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
The InChIKey is BMZBIAHHQWKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-20-12-10-19(11-13-20)14-17-28-24-21-7-6-16-29-25(21)31-23-9-3-2-8-22(23)30-18-5-1-4-15-27-24/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,27,28).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine?
N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine has a molecular weight of 419.50 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine is sourced from PubChem (CID 110067964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).