7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole

C17H19N3O2 — CID 118130154

IUPAC7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole
SMILESC1=COCC(c2nc3cccc(N4CCCNCC4)c3o2)=C1
InChIInChI=1S/C17H19N3O2/c1-5-14-16(15(6-1)20-9-3-7-18-8-10-20)22-17(19-14)13-4-2-11-21-12-13/h1-2,4-6,11,18H,3,7-10,12H2
InChIKeyNVQQVJFNMNQKQL-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.55
Rot. Bonds2

About 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole

7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole (PubChem CID 118130154) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole
PubChem CID118130154
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole
SMILESC1=COCC(c2nc3cccc(N4CCCNCC4)c3o2)=C1
InChIInChI=1S/C17H19N3O2/c1-5-14-16(15(6-1)20-9-3-7-18-8-10-20)22-17(19-14)13-4-2-11-21-12-13/h1-2,4-6,11,18H,3,7-10,12H2
InChIKeyNVQQVJFNMNQKQL-UHFFFAOYSA-N
XLogP2.55
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole 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

2-(2-methoxyethyl)-7-piperazin-1-yl-1,3-benzoxazole
CID 82233075
1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone
CID 82232882
4-(1,4-diazepan-1-yl)quinoline
CID 61339543
5-piperazin-1-ylquinoline
CID 10656226
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
1-(1-benzothiophen-7-yl)-1,4-diazepane
CID 81148431
1-(2-bromo-3-chlorophenyl)-1,4-diazepane
CID 103481679
4-(1,4-diazepan-1-yl)-1H-benzimidazole
CID 13180229
3-methyl-8-piperazin-1-ylchromen-2-one
CID 22355296
7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 20644640
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
2-methyl-5-piperazin-1-ylquinazoline
CID 57444358

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole?
The IUPAC name of 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole (CID 118130154) is 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole?
The canonical SMILES for 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole is C1=COCC(c2nc3cccc(N4CCCNCC4)c3o2)=C1.
What is the InChIKey of 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole?
The InChIKey is NVQQVJFNMNQKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-5-14-16(15(6-1)20-9-3-7-18-8-10-20)22-17(19-14)13-4-2-11-21-12-13/h1-2,4-6,11,18H,3,7-10,12H2.
What are the key properties of 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole?
7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole has a molecular weight of 297.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepan-1-yl)-2-(2H-pyran-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 118130154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).