7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one

C125H100ClN13O22S — CID 165061247

IUPAC7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one
SMILESCC1CCN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C21H17ClN2O3.C21H18N2O3.C21H18N2O2S.C20H17N3O2.C20H16N2O3.C19H14N2O3.3CO2/c1-12-6-7-24(11-12)15-4-2-13-8-16(21(25)27-19(13)10-15)20-23-17-9-14(22)3-5-18(17)26-20;24-21-16(20-22-17-6-2-3-7-18(17)25-20)12-14-8-9-15(13-19(14)26-21)23-10-4-1-5-11-23;1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19;23-20-15(19-21-16-5-1-2-6-17(16)24-19)11-13-7-8-14(12-18(13)25-20)22-9-3-4-10-22;22-19-14(18-20-15-4-1-2-5-16(15)23-18)10-12-6-7-13(11-17(12)24-19)21-8-3-9-21;3*2-1-3/h2-5,8-10,12H,6-7,11H2,1H3;2-3,6-9,12-13H,1,4-5,10-11H2;2-7,10-11,13H,8-9,12H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22);1-2,5-8,11-12H,3-4,9-10H2;1-2,4-7,10-11H,3,8-9H2;;;
InChIKeyRFXQVSMVIZVXFS-UHFFFAOYSA-N
MW2203.76 g/mol
LogP24.66
Rot. Bonds12

About 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one

7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one (PubChem CID 165061247) has the molecular formula C125H100ClN13O22S and a molecular weight of 2203.76 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one.

Molecular Properties

Compound Name7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one
PubChem CID165061247
Molecular FormulaC125H100ClN13O22S
Molecular Weight2203.76 g/mol
Exact Mass2201.65
IUPAC Name7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one
SMILESCC1CCN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C21H17ClN2O3.C21H18N2O3.C21H18N2O2S.C20H17N3O2.C20H16N2O3.C19H14N2O3.3CO2/c1-12-6-7-24(11-12)15-4-2-13-8-16(21(25)27-19(13)10-15)20-23-17-9-14(22)3-5-18(17)26-20;24-21-16(20-22-17-6-2-3-7-18(17)25-20)12-14-8-9-15(13-19(14)26-21)23-10-4-1-5-11-23;1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19;23-20-15(19-21-16-5-1-2-6-17(16)24-19)11-13-7-8-14(12-18(13)25-20)22-9-3-4-10-22;22-19-14(18-20-15-4-1-2-5-16(15)23-18)10-12-6-7-13(11-17(12)24-19)21-8-3-9-21;3*2-1-3/h2-5,8-10,12H,6-7,11H2,1H3;2-3,6-9,12-13H,1,4-5,10-11H2;2-7,10-11,13H,8-9,12H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22);1-2,5-8,11-12H,3-4,9-10H2;1-2,4-7,10-11H,3,8-9H2;;;
InChIKeyRFXQVSMVIZVXFS-UHFFFAOYSA-N
XLogP24.66
TPSA448.81 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds12
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.76
LogP ≤ 524.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one?
The IUPAC name of 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one (CID 165061247) is 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one.
What is the SMILES notation for 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one?
The canonical SMILES for 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one is CC1CCN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2o1.
What is the InChIKey of 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one?
The InChIKey is RFXQVSMVIZVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3.C21H18N2O3.C21H18N2O2S.C20H17N3O2.C20H16N2O3.C19H14N2O3.3CO2/c1-12-6-7-24(11-12)15-4-2-13-8-16(21(25)27-19(13)10-15)20-23-17-9-14(22)3-5-18(17)26-20;24-21-16(20-22-17-6-2-3-7-18(17)25-20)12-14-8-9-15(13-19(14)26-21)23-10-4-1-5-11-23;1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19;23-20-15(19-21-16-5-1-2-6-17(16)24-19)11-13-7-8-14(12-18(13)25-20)22-9-3-4-10-22;22-19-14(18-20-15-4-1-2-5-16(15)23-18)10-12-6-7-13(11-17(12)24-19)21-8-3-9-21;3*2-1-3/h2-5,8-10,12H,6-7,11H2,1H3;2-3,6-9,12-13H,1,4-5,10-11H2;2-7,10-11,13H,8-9,12H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22);1-2,5-8,11-12H,3-4,9-10H2;1-2,4-7,10-11H,3,8-9H2;;;.
What are the key properties of 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one?
7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one has a molecular weight of 2203.76 g/mol, XLogP of 24.66, 12 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;tris(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one is sourced from PubChem (CID 165061247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).