5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

C25H32FN3O3 — CID 110068024

IUPAC5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(NCCc3ccc(F)cc3)cc2CN2CCCC1C2
InChIInChI=1S/C25H32FN3O3/c26-22-5-3-19(4-6-22)9-10-27-23-7-8-24-21(16-23)18-29-12-1-2-20(17-29)25(30)28-11-13-31-14-15-32-24/h3-8,16,20,27H,1-2,9-15,17-18H2,(H,28,30)
InChIKeyVVUCUQDILXJCNU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.22
Rot. Bonds4

About 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (PubChem CID 110068024) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
PubChem CID110068024
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(NCCc3ccc(F)cc3)cc2CN2CCCC1C2
InChIInChI=1S/C25H32FN3O3/c26-22-5-3-19(4-6-22)9-10-27-23-7-8-24-21(16-23)18-29-12-1-2-20(17-29)25(30)28-11-13-31-14-15-32-24/h3-8,16,20,27H,1-2,9-15,17-18H2,(H,28,30)
InChIKeyVVUCUQDILXJCNU-UHFFFAOYSA-N
XLogP3.22
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110075732
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068022
5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068025
19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067507
(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067071
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705619
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-4-fluorobenzenesulfonamide
CID 110790458
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
CID 115229797
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzodioxol-5-amine
CID 65431228
4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
CID 65444846
3-[6-(3,4-dihydro-2H-chromen-6-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167919213

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (CID 110068024) is 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is O=C1NCCOCCOc2ccc(NCCc3ccc(F)cc3)cc2CN2CCCC1C2.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The InChIKey is VVUCUQDILXJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c26-22-5-3-19(4-6-22)9-10-27-23-7-8-24-21(16-23)18-29-12-1-2-20(17-29)25(30)28-11-13-31-14-15-32-24/h3-8,16,20,27H,1-2,9-15,17-18H2,(H,28,30).
What are the key properties of 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one has a molecular weight of 441.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is sourced from PubChem (CID 110068024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).