9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C22H27N3O5S — CID 42382229

IUPAC9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)CSC)CC3)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-16-6-4-15(5-7-16)13-23-22(28)21-17-8-9-24(20(27)14-31-3)10-11-25(17)19(26)12-18(21)30-2/h4-7,12H,8-11,13-14H2,1-3H3,(H,23,28)
InChIKeyPHJGHKZLZYSFDJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.54
Rot. Bonds7

About 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 42382229) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID42382229
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)CSC)CC3)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-16-6-4-15(5-7-16)13-23-22(28)21-17-8-9-24(20(27)14-31-3)10-11-25(17)19(26)12-18(21)30-2/h4-7,12H,8-11,13-14H2,1-3H3,(H,23,28)
InChIKeyPHJGHKZLZYSFDJ-UHFFFAOYSA-N
XLogP1.54
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 42382229) is 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)CSC)CC3)cc1.
What is the InChIKey of 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is PHJGHKZLZYSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-16-6-4-15(5-7-16)13-23-22(28)21-17-8-9-24(20(27)14-31-3)10-11-25(17)19(26)12-18(21)30-2/h4-7,12H,8-11,13-14H2,1-3H3,(H,23,28).
What are the key properties of 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 42382229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).