2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C21H22FN3O2 — CID 166879985

IUPAC2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCCCCc1ccc(-c2[nH]c3cccc4c3c2CONC4=O)cc1F
InChIInChI=1S/C21H22FN3O2/c1-23-10-3-2-5-13-8-9-14(11-17(13)22)20-16-12-27-25-21(26)15-6-4-7-18(24-20)19(15)16/h4,6-9,11,23-24H,2-3,5,10,12H2,1H3,(H,25,26)
InChIKeyIJQIGOLMYOBDAE-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.69
Rot. Bonds6

About 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 166879985) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID166879985
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCCCCc1ccc(-c2[nH]c3cccc4c3c2CONC4=O)cc1F
InChIInChI=1S/C21H22FN3O2/c1-23-10-3-2-5-13-8-9-14(11-17(13)22)20-16-12-27-25-21(26)15-6-4-7-18(24-20)19(15)16/h4,6-9,11,23-24H,2-3,5,10,12H2,1H3,(H,25,26)
InChIKeyIJQIGOLMYOBDAE-UHFFFAOYSA-N
XLogP3.69
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 166879985) is 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CNCCCCc1ccc(-c2[nH]c3cccc4c3c2CONC4=O)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is IJQIGOLMYOBDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-23-10-3-2-5-13-8-9-14(11-17(13)22)20-16-12-27-25-21(26)15-6-4-7-18(24-20)19(15)16/h4,6-9,11,23-24H,2-3,5,10,12H2,1H3,(H,25,26).
What are the key properties of 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 367.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(methylamino)butyl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 166879985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).