3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

C24H26FN3O4 — CID 19001898

IUPAC3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3CC4CC(c5ccc(F)cc5)C4C3)c(=O)c2cc1OC
InChIInChI=1S/C24H26FN3O4/c1-31-21-10-18-20(11-22(21)32-2)26-24(30)28(23(18)29)8-7-27-12-15-9-17(19(15)13-27)14-3-5-16(25)6-4-14/h3-6,10-11,15,17,19H,7-9,12-13H2,1-2H3,(H,26,30)
InChIKeyRTBNICYJCABHHC-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.58
Rot. Bonds6

About 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 19001898) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID19001898
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3CC4CC(c5ccc(F)cc5)C4C3)c(=O)c2cc1OC
InChIInChI=1S/C24H26FN3O4/c1-31-21-10-18-20(11-22(21)32-2)26-24(30)28(23(18)29)8-7-27-12-15-9-17(19(15)13-27)14-3-5-16(25)6-4-14/h3-6,10-11,15,17,19H,7-9,12-13H2,1-2H3,(H,26,30)
InChIKeyRTBNICYJCABHHC-UHFFFAOYSA-N
XLogP2.58
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (CID 19001898) is 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCN3CC4CC(c5ccc(F)cc5)C4C3)c(=O)c2cc1OC.
What is the InChIKey of 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is RTBNICYJCABHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-31-21-10-18-20(11-22(21)32-2)26-24(30)28(23(18)29)8-7-27-12-15-9-17(19(15)13-27)14-3-5-16(25)6-4-14/h3-6,10-11,15,17,19H,7-9,12-13H2,1-2H3,(H,26,30).
What are the key properties of 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 439.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19001898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).