6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one

C17H21N3O4 — CID 110805801

IUPAC6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C17H21N3O4/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21)
InChIKeyCASLFVUANUTQHW-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.10
Rot. Bonds2

About 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 110805801) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID110805801
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C17H21N3O4/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21)
InChIKeyCASLFVUANUTQHW-UHFFFAOYSA-N
XLogP1.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637

Frequently Asked Questions

What is the IUPAC name of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 110805801) is 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one is CCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CASLFVUANUTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21).
What are the key properties of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 331.37 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110805801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).