7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one

C21H16ClNO3 — CID 133179539

IUPAC7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one
SMILESO=C1CC(c2ccc(Cl)cc2)c2cccn2-c2cc3c(cc21)OCCO3
InChIInChI=1S/C21H16ClNO3/c22-14-5-3-13(4-6-14)15-10-19(24)16-11-20-21(26-9-8-25-20)12-18(16)23-7-1-2-17(15)23/h1-7,11-12,15H,8-10H2
InChIKeyAZZQCAILELBFOK-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.62
Rot. Bonds1

About 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one

7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one (PubChem CID 133179539) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one
PubChem CID133179539
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one
SMILESO=C1CC(c2ccc(Cl)cc2)c2cccn2-c2cc3c(cc21)OCCO3
InChIInChI=1S/C21H16ClNO3/c22-14-5-3-13(4-6-14)15-10-19(24)16-11-20-21(26-9-8-25-20)12-18(16)23-7-1-2-17(15)23/h1-7,11-12,15H,8-10H2
InChIKeyAZZQCAILELBFOK-UHFFFAOYSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one?
The IUPAC name of 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one (CID 133179539) is 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one.
What is the SMILES notation for 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one?
The canonical SMILES for 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one is O=C1CC(c2ccc(Cl)cc2)c2cccn2-c2cc3c(cc21)OCCO3.
What is the InChIKey of 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one?
The InChIKey is AZZQCAILELBFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3/c22-14-5-3-13(4-6-14)15-10-19(24)16-11-20-21(26-9-8-25-20)12-18(16)23-7-1-2-17(15)23/h1-7,11-12,15H,8-10H2.
What are the key properties of 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one?
7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one has a molecular weight of 365.82 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one is sourced from PubChem (CID 133179539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).