14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C21H22FN5O4 — CID 142411800

IUPAC14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCOCCOc1cc2c(cc1F)OCCCCn1cnnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C21H22FN5O4/c1-29-9-10-31-18-11-14-17(12-15(18)22)30-8-3-2-7-27-13-23-26-20(27)16-5-4-6-19(24-16)25-21(14)28/h4-6,11-13H,2-3,7-10H2,1H3,(H,24,25,28)
InChIKeySUMLWQKVULYSJU-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.93
Rot. Bonds4

About 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411800) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411800
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCOCCOc1cc2c(cc1F)OCCCCn1cnnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C21H22FN5O4/c1-29-9-10-31-18-11-14-17(12-15(18)22)30-8-3-2-7-27-13-23-26-20(27)16-5-4-6-19(24-16)25-21(14)28/h4-6,11-13H,2-3,7-10H2,1H3,(H,24,25,28)
InChIKeySUMLWQKVULYSJU-UHFFFAOYSA-N
XLogP2.93
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411800) is 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is COCCOc1cc2c(cc1F)OCCCCn1cnnc1-c1cccc(n1)NC2=O.
What is the InChIKey of 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is SUMLWQKVULYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-29-9-10-31-18-11-14-17(12-15(18)22)30-8-3-2-7-27-13-23-26-20(27)16-5-4-6-19(24-16)25-21(14)28/h4-6,11-13H,2-3,7-10H2,1H3,(H,24,25,28).
What are the key properties of 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 427.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-(2-methoxyethoxy)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).