2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C25H22FN5O2 — CID 18466627

IUPAC2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2nc(CF)ccc2NC(=O)c2cc(CCOc3ccnc4ccccc34)cnc21
InChIInChI=1S/C25H22FN5O2/c1-2-31-23-19(25(32)30-21-8-7-17(14-26)29-24(21)31)13-16(15-28-23)10-12-33-22-9-11-27-20-6-4-3-5-18(20)22/h3-9,11,13,15H,2,10,12,14H2,1H3,(H,30,32)
InChIKeyJHWPCUYVDSRWBE-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.84
Rot. Bonds6

About 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 18466627) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID18466627
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2nc(CF)ccc2NC(=O)c2cc(CCOc3ccnc4ccccc34)cnc21
InChIInChI=1S/C25H22FN5O2/c1-2-31-23-19(25(32)30-21-8-7-17(14-26)29-24(21)31)13-16(15-28-23)10-12-33-22-9-11-27-20-6-4-3-5-18(20)22/h3-9,11,13,15H,2,10,12,14H2,1H3,(H,30,32)
InChIKeyJHWPCUYVDSRWBE-UHFFFAOYSA-N
XLogP4.84
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 18466627) is 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2nc(CF)ccc2NC(=O)c2cc(CCOc3ccnc4ccccc34)cnc21.
What is the InChIKey of 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is JHWPCUYVDSRWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-2-31-23-19(25(32)30-21-8-7-17(14-26)29-24(21)31)13-16(15-28-23)10-12-33-22-9-11-27-20-6-4-3-5-18(20)22/h3-9,11,13,15H,2,10,12,14H2,1H3,(H,30,32).
What are the key properties of 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 443.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(fluoromethyl)-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 18466627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).