2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one

C20H27N3O4 — CID 110806909

IUPAC2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1
InChIInChI=1S/C20H27N3O4/c1-13(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21-19(25)14(3)27-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,21,25)
InChIKeyMWBSHEQZELRNDA-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.13
Rot. Bonds3

About 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one

2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 110806909) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID110806909
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1
InChIInChI=1S/C20H27N3O4/c1-13(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21-19(25)14(3)27-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,21,25)
InChIKeyMWBSHEQZELRNDA-UHFFFAOYSA-N
XLogP2.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110770518
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
6-[1-[(2R)-2-aminopropanoyl]piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119316472
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 110806909) is 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one is CC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1.
What is the InChIKey of 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MWBSHEQZELRNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21-19(25)14(3)27-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,21,25).
What are the key properties of 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 373.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).