methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate

C16H19N3O5 — CID 110808781

IUPACmethyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C16H19N3O5/c1-23-16(22)19-6-2-5-18(7-8-19)15(21)11-3-4-13-12(9-11)17-14(20)10-24-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,20)
InChIKeyACFSXNKCRZJBJH-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.93
Rot. Bonds1

About methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate

methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808781) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808781
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C16H19N3O5/c1-23-16(22)19-6-2-5-18(7-8-19)15(21)11-3-4-13-12(9-11)17-14(20)10-24-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,20)
InChIKeyACFSXNKCRZJBJH-UHFFFAOYSA-N
XLogP0.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

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
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
N-cyclopropyl-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperazin-1-yl]propanamide
CID 55490182
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808781) is methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is ACFSXNKCRZJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-16(22)19-6-2-5-18(7-8-19)15(21)11-3-4-13-12(9-11)17-14(20)10-24-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,20).
What are the key properties of methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).