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

C20H27N3O4 — CID 110806908

IUPAC4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21(3)19(25)13-27-17/h5-6,12,14H,4,7-11,13H2,1-3H3
InChIKeyDLWOGSVIHQOUCH-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.76
Rot. Bonds3

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

4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one (PubChem CID 110806908) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
PubChem CID110806908
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21(3)19(25)13-27-17/h5-6,12,14H,4,7-11,13H2,1-3H3
InChIKeyDLWOGSVIHQOUCH-UHFFFAOYSA-N
XLogP1.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one (CID 110806908) is 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one is CC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1.
What is the InChIKey of 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one?
The InChIKey is DLWOGSVIHQOUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)11-18(24)22-7-4-8-23(10-9-22)20(26)15-5-6-17-16(12-15)21(3)19(25)13-27-17/h5-6,12,14H,4,7-11,13H2,1-3H3.
What are the key properties of 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one?
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one has a molecular weight of 373.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 110806908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).