3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride

C21H22ClN3O3 — CID 141376481

IUPAC3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
SMILESCc1cccc2oc(C3Cc4ccc(N5CCNCC5)cc4OC3=O)nc12.Cl
InChIInChI=1S/C21H21N3O3.ClH/c1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;/h2-6,12,16,22H,7-11H2,1H3;1H
InChIKeyGIGSHZMIOVVGGF-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.21
Rot. Bonds2

About 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride

3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride (PubChem CID 141376481) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
PubChem CID141376481
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
SMILESCc1cccc2oc(C3Cc4ccc(N5CCNCC5)cc4OC3=O)nc12.Cl
InChIInChI=1S/C21H21N3O3.ClH/c1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;/h2-6,12,16,22H,7-11H2,1H3;1H
InChIKeyGIGSHZMIOVVGGF-UHFFFAOYSA-N
XLogP3.21
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride 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

3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376420
3-(4,6-dimethylfuro[3,2-c]pyridin-2-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one
CID 141376384
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
7-(4-methylpiperazin-1-yl)-3-(1-methylpyrazol-3-yl)-3,4-dihydrochromen-2-one
CID 141376412
2,8-dimethyl-4-piperazin-1-ylquinoline;hydrochloride
CID 121235975
3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
CID 141376557
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
CID 141376632
2-cyclopentyl-6-piperazin-1-yl-1,3-benzoxazole
CID 94979311

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride?
The IUPAC name of 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride (CID 141376481) is 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride.
What is the SMILES notation for 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride?
The canonical SMILES for 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride is Cc1cccc2oc(C3Cc4ccc(N5CCNCC5)cc4OC3=O)nc12.Cl.
What is the InChIKey of 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride?
The InChIKey is GIGSHZMIOVVGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.ClH/c1-13-3-2-4-17-19(13)23-20(26-17)16-11-14-5-6-15(12-18(14)27-21(16)25)24-9-7-22-8-10-24;/h2-6,12,16,22H,7-11H2,1H3;1H.
What are the key properties of 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride?
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride is sourced from PubChem (CID 141376481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).