13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C20H13N3O5 — CID 59327840

IUPAC13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)N(CCCn1ccnc1)C3=O
InChIInChI=1S/C20H13N3O5/c24-17-11-2-4-13-16-14(20(27)28-19(13)26)5-3-12(15(11)16)18(25)23(17)8-1-7-22-9-6-21-10-22/h2-6,9-10H,1,7-8H2
InChIKeyOMKALVFLHINACQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.03
Rot. Bonds4

About 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59327840) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59327840
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)N(CCCn1ccnc1)C3=O
InChIInChI=1S/C20H13N3O5/c24-17-11-2-4-13-16-14(20(27)28-19(13)26)5-3-12(15(11)16)18(25)23(17)8-1-7-22-9-6-21-10-22/h2-6,9-10H,1,7-8H2
InChIKeyOMKALVFLHINACQ-UHFFFAOYSA-N
XLogP2.03
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59327840) is 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)N(CCCn1ccnc1)C3=O.
What is the InChIKey of 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is OMKALVFLHINACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c24-17-11-2-4-13-16-14(20(27)28-19(13)26)5-3-12(15(11)16)18(25)23(17)8-1-7-22-9-6-21-10-22/h2-6,9-10H,1,7-8H2.
What are the key properties of 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 375.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-imidazol-1-ylpropyl)-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59327840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).