methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

C19H23N3O5 — CID 110807269

IUPACmethyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C19H23N3O5/c1-13-20-15-12-14(4-5-16(15)27-13)19(25)22-9-3-8-21(10-11-22)17(23)6-7-18(24)26-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyQBAPERKPZLKHRZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110807269) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110807269
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C19H23N3O5/c1-13-20-15-12-14(4-5-16(15)27-13)19(25)22-9-3-8-21(10-11-22)17(23)6-7-18(24)26-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyQBAPERKPZLKHRZ-UHFFFAOYSA-N
XLogP1.76
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801388
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110807269) is methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(C(=O)c2ccc3oc(C)nc3c2)CC1.
What is the InChIKey of methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is QBAPERKPZLKHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-13-20-15-12-14(4-5-16(15)27-13)19(25)22-9-3-8-21(10-11-22)17(23)6-7-18(24)26-2/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 373.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110807269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).