[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C22H19FN2O4 — CID 2644740

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c23-16-8-5-14(6-9-16)19(26)13-29-22(28)15-7-10-17-18(12-15)24-20-4-2-1-3-11-25(20)21(17)27/h5-10,12H,1-4,11,13H2
InChIKeyRREWLDJPGCZEFE-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.30
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2644740) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2644740
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c23-16-8-5-14(6-9-16)19(26)13-29-22(28)15-7-10-17-18(12-15)24-20-4-2-1-3-11-25(20)21(17)27/h5-10,12H,1-4,11,13H2
InChIKeyRREWLDJPGCZEFE-UHFFFAOYSA-N
XLogP3.30
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2644740) is [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is RREWLDJPGCZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c23-16-8-5-14(6-9-16)19(26)13-29-22(28)15-7-10-17-18(12-15)24-20-4-2-1-3-11-25(20)21(17)27/h5-10,12H,1-4,11,13H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2644740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).