5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C23H19N3O4 — CID 135766961

IUPAC5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1-c1nnc(-c2ccccc2O)o1)CCCN4CCC3
InChIInChI=1S/C23H19N3O4/c27-18-8-2-1-6-15(18)21-24-25-22(30-21)17-12-14-11-13-5-3-9-26-10-4-7-16(19(13)26)20(14)29-23(17)28/h1-2,6,8,11-12,27H,3-5,7,9-10H2
InChIKeyWLYZXHGFJQDBLR-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.91
Rot. Bonds2

About 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 135766961) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID135766961
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1-c1nnc(-c2ccccc2O)o1)CCCN4CCC3
InChIInChI=1S/C23H19N3O4/c27-18-8-2-1-6-15(18)21-24-25-22(30-21)17-12-14-11-13-5-3-9-26-10-4-7-16(19(13)26)20(14)29-23(17)28/h1-2,6,8,11-12,27H,3-5,7,9-10H2
InChIKeyWLYZXHGFJQDBLR-UHFFFAOYSA-N
XLogP3.91
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Related Compounds

5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87649566
2-[3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]indene-1,3-dione
CID 23522334
5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 72545406
5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87648971
1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
CID 14613687
2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
CID 74058779
6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 121307826
3-oxa-5,7,14,24-tetrazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1,4,8,10,12,14,16,18,20(28)-nonaen-6-one
CID 22964658
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 20789753
5-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one iodide
CID 164946814
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449
N-phenyl-4-phenylimino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254694

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 135766961) is 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is O=c1oc2c3c4c(cc2cc1-c1nnc(-c2ccccc2O)o1)CCCN4CCC3.
What is the InChIKey of 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is WLYZXHGFJQDBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-18-8-2-1-6-15(18)21-24-25-22(30-21)17-12-14-11-13-5-3-9-26-10-4-7-16(19(13)26)20(14)29-23(17)28/h1-2,6,8,11-12,27H,3-5,7,9-10H2.
What are the key properties of 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 401.42 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 135766961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).