6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one

C21H15ClN2O5 — CID 123147633

IUPAC6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)noc3N=C3COC(=O)C32)cc1O
InChIInChI=1S/C21H15ClN2O5/c1-27-15-7-4-11(8-14(15)25)16-17-13(9-28-21(17)26)23-20-18(16)19(24-29-20)10-2-5-12(22)6-3-10/h2-8,16-17,25H,9H2,1H3
InChIKeyHMRSVRCDESSHMJ-UHFFFAOYSA-N
MW410.81 g/mol
LogP4.10
Rot. Bonds3

About 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one

6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one (PubChem CID 123147633) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one
PubChem CID123147633
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)noc3N=C3COC(=O)C32)cc1O
InChIInChI=1S/C21H15ClN2O5/c1-27-15-7-4-11(8-14(15)25)16-17-13(9-28-21(17)26)23-20-18(16)19(24-29-20)10-2-5-12(22)6-3-10/h2-8,16-17,25H,9H2,1H3
InChIKeyHMRSVRCDESSHMJ-UHFFFAOYSA-N
XLogP4.10
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one?
The IUPAC name of 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one (CID 123147633) is 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one.
What is the SMILES notation for 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one?
The canonical SMILES for 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one is COc1ccc(C2c3c(-c4ccc(Cl)cc4)noc3N=C3COC(=O)C32)cc1O.
What is the InChIKey of 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one?
The InChIKey is HMRSVRCDESSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-27-15-7-4-11(8-14(15)25)16-17-13(9-28-21(17)26)23-20-18(16)19(24-29-20)10-2-5-12(22)6-3-10/h2-8,16-17,25H,9H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one?
6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one has a molecular weight of 410.81 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-(3-hydroxy-4-methoxyphenyl)-4,11-dioxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-10-one is sourced from PubChem (CID 123147633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).