1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one

C17H16N2O — CID 12730778

IUPAC1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one
SMILESO=C1N2CCCc3ccc4ccc5c(c4c32)N1CCC5
InChIInChI=1S/C17H16N2O/c20-17-18-9-1-3-12-7-5-11-6-8-13-4-2-10-19(17)16(13)14(11)15(12)18/h5-8H,1-4,9-10H2
InChIKeyKTCAWCBSGHQJHK-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.48
Rot. Bonds

About 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one

1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one (PubChem CID 12730778) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one.

Molecular Properties

Compound Name1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one
PubChem CID12730778
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one
SMILESO=C1N2CCCc3ccc4ccc5c(c4c32)N1CCC5
InChIInChI=1S/C17H16N2O/c20-17-18-9-1-3-12-7-5-11-6-8-13-4-2-10-19(17)16(13)14(11)15(12)18/h5-8H,1-4,9-10H2
InChIKeyKTCAWCBSGHQJHK-UHFFFAOYSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one?
The IUPAC name of 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one (CID 12730778) is 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one.
What is the SMILES notation for 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one?
The canonical SMILES for 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one is O=C1N2CCCc3ccc4ccc5c(c4c32)N1CCC5.
What is the InChIKey of 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one?
The InChIKey is KTCAWCBSGHQJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c20-17-18-9-1-3-12-7-5-11-6-8-13-4-2-10-19(17)16(13)14(11)15(12)18/h5-8H,1-4,9-10H2.
What are the key properties of 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one?
1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one has a molecular weight of 264.33 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11(16)-pentaen-19-one is sourced from PubChem (CID 12730778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).