3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

C20H17N3O3 — CID 155553727

IUPAC3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C20H17N3O3/c24-20-15(19-22-16-3-1-2-4-17(16)25-19)11-13-5-6-14(12-18(13)26-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyXQCUYDVFVKNQQX-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.01
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 155553727) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID155553727
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C20H17N3O3/c24-20-15(19-22-16-3-1-2-4-17(16)25-19)11-13-5-6-14(12-18(13)26-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyXQCUYDVFVKNQQX-UHFFFAOYSA-N
XLogP3.01
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

BI 99179
CID 51346964
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonamide
CID 62249
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
2H-1-Benzopyran-2-one, 3-(5-chloro-2-benzoxazolyl)-7-(diethylamino)-
CID 118871
2(1H)-Pyridinone, 5-ethyl-3-(((7-ethyl-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454405
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211865
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211867
4-amino-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 721133
7-{[4-(4-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-methyl-1,3-benzoxazole
CID 1510405
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-
CID 3237558

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (CID 155553727) is 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is XQCUYDVFVKNQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-20-15(19-22-16-3-1-2-4-17(16)25-19)11-13-5-6-14(12-18(13)26-20)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?
3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 347.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 155553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).