10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C25H26FN3O3 — CID 110068104

IUPAC10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCN1CCN(Cc2cccc(F)c2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C25H26FN3O3/c1-2-29-14-13-28(18-19-7-5-8-20(26)17-19)15-16-31-22-10-3-4-11-23(22)32-24-21(25(29)30)9-6-12-27-24/h3-12,17H,2,13-16,18H2,1H3
InChIKeyIDIVPSWYDMKJHB-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.37
Rot. Bonds3

About 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110068104) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110068104
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCN1CCN(Cc2cccc(F)c2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C25H26FN3O3/c1-2-29-14-13-28(18-19-7-5-8-20(26)17-19)15-16-31-22-10-3-4-11-23(22)32-24-21(25(29)30)9-6-12-27-24/h3-12,17H,2,13-16,18H2,1H3
InChIKeyIDIVPSWYDMKJHB-UHFFFAOYSA-N
XLogP4.37
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110068104) is 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CCN1CCN(Cc2cccc(F)c2)CCOc2ccccc2Oc2ncccc2C1=O.
What is the InChIKey of 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is IDIVPSWYDMKJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-2-29-14-13-28(18-19-7-5-8-20(26)17-19)15-16-31-22-10-3-4-11-23(22)32-24-21(25(29)30)9-6-12-27-24/h3-12,17H,2,13-16,18H2,1H3.
What are the key properties of 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 435.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110068104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).