12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C24H22N2O3 — CID 3662666

IUPAC12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1OC
InChIInChI=1S/C24H22N2O3/c1-28-20-11-8-14(13-21(20)29-2)22-23-15-5-4-12-25-16(15)9-10-18(23)26-17-6-3-7-19(27)24(17)22/h4-5,8-13,22,26H,3,6-7H2,1-2H3
InChIKeyZDGBSHMXMSFNAV-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.82
Rot. Bonds3

About 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 3662666) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID3662666
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1OC
InChIInChI=1S/C24H22N2O3/c1-28-20-11-8-14(13-21(20)29-2)22-23-15-5-4-12-25-16(15)9-10-18(23)26-17-6-3-7-19(27)24(17)22/h4-5,8-13,22,26H,3,6-7H2,1-2H3
InChIKeyZDGBSHMXMSFNAV-UHFFFAOYSA-N
XLogP4.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 3662666) is 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is COc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1OC.
What is the InChIKey of 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is ZDGBSHMXMSFNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-28-20-11-8-14(13-21(20)29-2)22-23-15-5-4-12-25-16(15)9-10-18(23)26-17-6-3-7-19(27)24(17)22/h4-5,8-13,22,26H,3,6-7H2,1-2H3.
What are the key properties of 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 386.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 3662666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).