11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione

C22H22N2O4 — CID 23475454

IUPAC11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione
SMILESCOc1ccc(-c2ccc3c(n2)C(O)C2=C(CC(C)(C)CC2=O)NC3=O)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2)10-16-18(17(25)11-22)20(26)19-14(21(27)24-16)8-9-15(23-19)12-4-6-13(28-3)7-5-12/h4-9,20,26H,10-11H2,1-3H3,(H,24,27)
InChIKeyKULKSZWRKIUPLB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.18
Rot. Bonds2

About 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione

11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione (PubChem CID 23475454) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione.

Molecular Properties

Compound Name11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione
PubChem CID23475454
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione
SMILESCOc1ccc(-c2ccc3c(n2)C(O)C2=C(CC(C)(C)CC2=O)NC3=O)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2)10-16-18(17(25)11-22)20(26)19-14(21(27)24-16)8-9-15(23-19)12-4-6-13(28-3)7-5-12/h4-9,20,26H,10-11H2,1-3H3,(H,24,27)
InChIKeyKULKSZWRKIUPLB-UHFFFAOYSA-N
XLogP3.18
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione?
The IUPAC name of 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione (CID 23475454) is 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione.
What is the SMILES notation for 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione?
The canonical SMILES for 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione is COc1ccc(-c2ccc3c(n2)C(O)C2=C(CC(C)(C)CC2=O)NC3=O)cc1.
What is the InChIKey of 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione?
The InChIKey is KULKSZWRKIUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(2)10-16-18(17(25)11-22)20(26)19-14(21(27)24-16)8-9-15(23-19)12-4-6-13(28-3)7-5-12/h4-9,20,26H,10-11H2,1-3H3,(H,24,27).
What are the key properties of 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione?
11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione has a molecular weight of 378.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione is sourced from PubChem (CID 23475454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).