3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one

C19H25N3O4 — CID 110806757

IUPAC3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C19H25N3O4/c1-3-4-6-17(23)21-9-5-10-22(12-11-21)18(24)14-7-8-15-16(13-14)26-19(25)20(15)2/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyGHMREWULQHWFOQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.00
Rot. Bonds4

About 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one

3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 110806757) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
PubChem CID110806757
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C19H25N3O4/c1-3-4-6-17(23)21-9-5-10-22(12-11-21)18(24)14-7-8-15-16(13-14)26-19(25)20(15)2/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyGHMREWULQHWFOQ-UHFFFAOYSA-N
XLogP2.00
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807395
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 82062962
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
CID 110806698
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
5-(4-pentanoylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110400181
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one (CID 110806757) is 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one is CCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is GHMREWULQHWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-4-6-17(23)21-9-5-10-22(12-11-21)18(24)14-7-8-15-16(13-14)26-19(25)20(15)2/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one?
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 359.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 110806757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).