1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone

C22H23ClN2O2 — CID 22591075

IUPAC1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1-c1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C22H23ClN2O2/c1-13(26)18-10-16(23)2-3-17(18)14-8-15-12-27-7-6-25-21-4-5-24-11-20(21)19(9-14)22(15)25/h2-3,8-10,20-21,24H,4-7,11-12H2,1H3
InChIKeyZRYNJLCPRLZWKZ-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.01
Rot. Bonds2

About 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone

1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone (PubChem CID 22591075) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
PubChem CID22591075
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1-c1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C22H23ClN2O2/c1-13(26)18-10-16(23)2-3-17(18)14-8-15-12-27-7-6-25-21-4-5-24-11-20(21)19(9-14)22(15)25/h2-3,8-10,20-21,24H,4-7,11-12H2,1H3
InChIKeyZRYNJLCPRLZWKZ-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone (CID 22591075) is 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone is CC(=O)c1cc(Cl)ccc1-c1cc2c3c(c1)C1CNCCC1N3CCOC2.
What is the InChIKey of 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone?
The InChIKey is ZRYNJLCPRLZWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-13(26)18-10-16(23)2-3-17(18)14-8-15-12-27-7-6-25-21-4-5-24-11-20(21)19(9-14)22(15)25/h2-3,8-10,20-21,24H,4-7,11-12H2,1H3.
What are the key properties of 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone?
1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone has a molecular weight of 382.89 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone is sourced from PubChem (CID 22591075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).