18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one

C20H24N2O — CID 91522481

IUPAC18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
SMILESCCC12CCC3c4ccc5[nH]ncc5c4CCC3C1CCC2=O
InChIInChI=1S/C20H24N2O/c1-2-20-10-9-14-12-5-7-18-16(11-21-22-18)13(12)3-4-15(14)17(20)6-8-19(20)23/h5,7,11,14-15,17H,2-4,6,8-10H2,1H3,(H,21,22)
InChIKeyJCEQDPAOGZFOMQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.38
Rot. Bonds1

About 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one

18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one (PubChem CID 91522481) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one.

Molecular Properties

Compound Name18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
PubChem CID91522481
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
SMILESCCC12CCC3c4ccc5[nH]ncc5c4CCC3C1CCC2=O
InChIInChI=1S/C20H24N2O/c1-2-20-10-9-14-12-5-7-18-16(11-21-22-18)13(12)3-4-15(14)17(20)6-8-19(20)23/h5,7,11,14-15,17H,2-4,6,8-10H2,1H3,(H,21,22)
InChIKeyJCEQDPAOGZFOMQ-UHFFFAOYSA-N
XLogP4.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The IUPAC name of 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one (CID 91522481) is 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one.
What is the SMILES notation for 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The canonical SMILES for 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one is CCC12CCC3c4ccc5[nH]ncc5c4CCC3C1CCC2=O.
What is the InChIKey of 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The InChIKey is JCEQDPAOGZFOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-20-10-9-14-12-5-7-18-16(11-21-22-18)13(12)3-4-15(14)17(20)6-8-19(20)23/h5,7,11,14-15,17H,2-4,6,8-10H2,1H3,(H,21,22).
What are the key properties of 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one has a molecular weight of 308.42 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one is sourced from PubChem (CID 91522481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).