4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C18H11N3O2 — CID 23559607

IUPAC4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(-n3cccc3)cc1-2
InChIInChI=1S/C18H11N3O2/c22-18-12-4-3-5-15-16(12)17(19-20-18)13-10-11(6-7-14(13)23-15)21-8-1-2-9-21/h1-10H,(H,20,22)
InChIKeyQCKJSYLBJXXDSF-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.49
Rot. Bonds1

About 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 23559607) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID23559607
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)Oc1ccc(-n3cccc3)cc1-2
InChIInChI=1S/C18H11N3O2/c22-18-12-4-3-5-15-16(12)17(19-20-18)13-10-11(6-7-14(13)23-15)21-8-1-2-9-21/h1-10H,(H,20,22)
InChIKeyQCKJSYLBJXXDSF-UHFFFAOYSA-N
XLogP3.49
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 23559607) is 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is O=c1[nH]nc2c3c(cccc13)Oc1ccc(-n3cccc3)cc1-2.
What is the InChIKey of 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is QCKJSYLBJXXDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c22-18-12-4-3-5-15-16(12)17(19-20-18)13-10-11(6-7-14(13)23-15)21-8-1-2-9-21/h1-10H,(H,20,22).
What are the key properties of 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 301.31 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 23559607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).