14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C21H16ClN3O3 — CID 4885691

IUPAC14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3/c22-14-7-5-12(6-8-14)17(26)10-25-11-23-18-15-9-13-3-1-2-4-16(13)24-20(15)28-19(18)21(25)27/h5-9,11H,1-4,10H2
InChIKeyONBZUVIIGLMTAY-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.95
Rot. Bonds3

About 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4885691) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4885691
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3/c22-14-7-5-12(6-8-14)17(26)10-25-11-23-18-15-9-13-3-1-2-4-16(13)24-20(15)28-19(18)21(25)27/h5-9,11H,1-4,10H2
InChIKeyONBZUVIIGLMTAY-UHFFFAOYSA-N
XLogP3.95
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4885691) is 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is ONBZUVIIGLMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-14-7-5-12(6-8-14)17(26)10-25-11-23-18-15-9-13-3-1-2-4-16(13)24-20(15)28-19(18)21(25)27/h5-9,11H,1-4,10H2.
What are the key properties of 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 393.83 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4885691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).