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

C20H20FN3O2 — CID 166880012

IUPAC2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESNCCCCc1ccc(-c2[nH]c3cc(F)cc4c3c2CONC4=O)cc1
InChIInChI=1S/C20H20FN3O2/c21-14-9-15-18-16(11-26-24-20(15)25)19(23-17(18)10-14)13-6-4-12(5-7-13)3-1-2-8-22/h4-7,9-10,23H,1-3,8,11,22H2,(H,24,25)
InChIKeyDNPVENHPTWAMJH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.43
Rot. Bonds5

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

2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 166880012) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID166880012
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESNCCCCc1ccc(-c2[nH]c3cc(F)cc4c3c2CONC4=O)cc1
InChIInChI=1S/C20H20FN3O2/c21-14-9-15-18-16(11-26-24-20(15)25)19(23-17(18)10-14)13-6-4-12(5-7-13)3-1-2-8-22/h4-7,9-10,23H,1-3,8,11,22H2,(H,24,25)
InChIKeyDNPVENHPTWAMJH-UHFFFAOYSA-N
XLogP3.43
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.43
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-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 166880012) is 2-[4-(4-aminobutyl)phenyl]-6-fluoro-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-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is NCCCCc1ccc(-c2[nH]c3cc(F)cc4c3c2CONC4=O)cc1.
What is the InChIKey of 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is DNPVENHPTWAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-14-9-15-18-16(11-26-24-20(15)25)19(23-17(18)10-14)13-6-4-12(5-7-13)3-1-2-8-22/h4-7,9-10,23H,1-3,8,11,22H2,(H,24,25).
What are the key properties of 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 353.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)phenyl]-6-fluoro-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 166880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).