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

C22H22N4O4 — CID 19001840

IUPAC3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc([N+](=O)[O-])cc3)C2C1
InChIInChI=1S/C22H22N4O4/c27-21-17-3-1-2-4-20(17)23-22(28)25(21)10-9-24-12-15-11-18(19(15)13-24)14-5-7-16(8-6-14)26(29)30/h1-8,15,18-19H,9-13H2,(H,23,28)
InChIKeyBEIADFMSOZKSIB-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.33
Rot. Bonds5

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

3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 19001840) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID19001840
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc([N+](=O)[O-])cc3)C2C1
InChIInChI=1S/C22H22N4O4/c27-21-17-3-1-2-4-20(17)23-22(28)25(21)10-9-24-12-15-11-18(19(15)13-24)14-5-7-16(8-6-14)26(29)30/h1-8,15,18-19H,9-13H2,(H,23,28)
InChIKeyBEIADFMSOZKSIB-UHFFFAOYSA-N
XLogP2.33
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione (CID 19001840) is 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc([N+](=O)[O-])cc3)C2C1.
What is the InChIKey of 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is BEIADFMSOZKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-21-17-3-1-2-4-20(17)23-22(28)25(21)10-9-24-12-15-11-18(19(15)13-24)14-5-7-16(8-6-14)26(29)30/h1-8,15,18-19H,9-13H2,(H,23,28).
What are the key properties of 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione?
3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 406.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-nitrophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19001840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).