14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C18H10FN3O2 — CID 166325211

IUPAC14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESCOc1ccc2c(c1)c1ccnc3c4c(F)cncc4c(=O)n2c13
InChIInChI=1S/C18H10FN3O2/c1-24-9-2-3-14-11(6-9)10-4-5-21-16-15-12(7-20-8-13(15)19)18(23)22(14)17(10)16/h2-8H,1H3
InChIKeyCXDKNFSUEFIXCV-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.13
Rot. Bonds1

About 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 166325211) has the molecular formula C18H10FN3O2 and a molecular weight of 319.30 g/mol. Its IUPAC name is 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID166325211
Molecular FormulaC18H10FN3O2
Molecular Weight319.30 g/mol
Exact Mass319.08
IUPAC Name14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESCOc1ccc2c(c1)c1ccnc3c4c(F)cncc4c(=O)n2c13
InChIInChI=1S/C18H10FN3O2/c1-24-9-2-3-14-11(6-9)10-4-5-21-16-15-12(7-20-8-13(15)19)18(23)22(14)17(10)16/h2-8H,1H3
InChIKeyCXDKNFSUEFIXCV-UHFFFAOYSA-N
XLogP3.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 166325211) is 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is COc1ccc2c(c1)c1ccnc3c4c(F)cncc4c(=O)n2c13.
What is the InChIKey of 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is CXDKNFSUEFIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O2/c1-24-9-2-3-14-11(6-9)10-4-5-21-16-15-12(7-20-8-13(15)19)18(23)22(14)17(10)16/h2-8H,1H3.
What are the key properties of 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 319.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-5-methoxy-1,11,16-triazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 166325211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).