9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one

C20H16ClNO4 — CID 44593033

IUPAC9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one
SMILESCC1CC2=C(C(=O)O1)C(c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C20H16ClNO4/c1-10-5-15-19(20(23)26-10)18(11-3-2-4-12(21)6-11)13-7-16-17(25-9-24-16)8-14(13)22-15/h2-4,6-8,10,18,22H,5,9H2,1H3
InChIKeyXLYBTASYNKDQQN-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.22
Rot. Bonds1

About 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one

9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one (PubChem CID 44593033) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one.

Molecular Properties

Compound Name9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one
PubChem CID44593033
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one
SMILESCC1CC2=C(C(=O)O1)C(c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C20H16ClNO4/c1-10-5-15-19(20(23)26-10)18(11-3-2-4-12(21)6-11)13-7-16-17(25-9-24-16)8-14(13)22-15/h2-4,6-8,10,18,22H,5,9H2,1H3
InChIKeyXLYBTASYNKDQQN-UHFFFAOYSA-N
XLogP4.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one?
The IUPAC name of 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one (CID 44593033) is 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one.
What is the SMILES notation for 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one?
The canonical SMILES for 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one is CC1CC2=C(C(=O)O1)C(c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3.
What is the InChIKey of 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one?
The InChIKey is XLYBTASYNKDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-10-5-15-19(20(23)26-10)18(11-3-2-4-12(21)6-11)13-7-16-17(25-9-24-16)8-14(13)22-15/h2-4,6-8,10,18,22H,5,9H2,1H3.
What are the key properties of 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one?
9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one has a molecular weight of 369.80 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one is sourced from PubChem (CID 44593033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).