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

C24H24FN3O4 — CID 4799783

IUPAC[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c1-15(16-6-9-18(25)10-7-16)26-22(29)14-32-24(31)17-8-11-19-20(13-17)27-21-5-3-2-4-12-28(21)23(19)30/h6-11,13,15H,2-5,12,14H2,1H3,(H,26,29)
InChIKeyJVFOTCZWXUWBEO-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.30
Rot. Bonds5

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

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 4799783) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID4799783
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c1-15(16-6-9-18(25)10-7-16)26-22(29)14-32-24(31)17-8-11-19-20(13-17)27-21-5-3-2-4-12-28(21)23(19)30/h6-11,13,15H,2-5,12,14H2,1H3,(H,26,29)
InChIKeyJVFOTCZWXUWBEO-UHFFFAOYSA-N
XLogP3.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 4799783) is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is CC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is JVFOTCZWXUWBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-15(16-6-9-18(25)10-7-16)26-22(29)14-32-24(31)17-8-11-19-20(13-17)27-21-5-3-2-4-12-28(21)23(19)30/h6-11,13,15H,2-5,12,14H2,1H3,(H,26,29).
What are the key properties of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 4799783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).