2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione

C21H20N2O5 — CID 23475447

IUPAC2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione
SMILESCOc1ccc(-c2ccc3c(n2)C(O)C2=C(CCCC2=O)NC3=O)cc1OC
InChIInChI=1S/C21H20N2O5/c1-27-16-9-6-11(10-17(16)28-2)13-8-7-12-19(22-13)20(25)18-14(23-21(12)26)4-3-5-15(18)24/h6-10,20,25H,3-5H2,1-2H3,(H,23,26)
InChIKeyFMXAPXHXCFPGSU-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.55
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione

2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione (PubChem CID 23475447) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione
PubChem CID23475447
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione
SMILESCOc1ccc(-c2ccc3c(n2)C(O)C2=C(CCCC2=O)NC3=O)cc1OC
InChIInChI=1S/C21H20N2O5/c1-27-16-9-6-11(10-17(16)28-2)13-8-7-12-19(22-13)20(25)18-14(23-21(12)26)4-3-5-15(18)24/h6-10,20,25H,3-5H2,1-2H3,(H,23,26)
InChIKeyFMXAPXHXCFPGSU-UHFFFAOYSA-N
XLogP2.55
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione (CID 23475447) is 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione is COc1ccc(-c2ccc3c(n2)C(O)C2=C(CCCC2=O)NC3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione?
The InChIKey is FMXAPXHXCFPGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-16-9-6-11(10-17(16)28-2)13-8-7-12-19(22-13)20(25)18-14(23-21(12)26)4-3-5-15(18)24/h6-10,20,25H,3-5H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione?
2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione has a molecular weight of 380.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-11-hydroxy-7,8,9,11-tetrahydro-6H-pyrido[3,2-c][1]benzazepine-5,10-dione is sourced from PubChem (CID 23475447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).