9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

C22H28N4O4S — CID 126467242

IUPAC9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1ccn(C)c1)CC2
InChIInChI=1S/C22H28N4O4S/c1-23-5-3-16(15-23)13-19(27)24-6-4-17-21(22(29)25-9-11-31-12-10-25)18(30-2)14-20(28)26(17)8-7-24/h3,5,14-15H,4,6-13H2,1-2H3
InChIKeyCLRBXNFMHXIWJO-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.01
Rot. Bonds4

About 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 126467242) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID126467242
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1ccn(C)c1)CC2
InChIInChI=1S/C22H28N4O4S/c1-23-5-3-16(15-23)13-19(27)24-6-4-17-21(22(29)25-9-11-31-12-10-25)18(30-2)14-20(28)26(17)8-7-24/h3,5,14-15H,4,6-13H2,1-2H3
InChIKeyCLRBXNFMHXIWJO-UHFFFAOYSA-N
XLogP1.01
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one 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-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (CID 126467242) is 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)Cc1ccn(C)c1)CC2.
What is the InChIKey of 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is CLRBXNFMHXIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-23-5-3-16(15-23)13-19(27)24-6-4-17-21(22(29)25-9-11-31-12-10-25)18(30-2)14-20(28)26(17)8-7-24/h3,5,14-15H,4,6-13H2,1-2H3.
What are the key properties of 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 444.56 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 126467242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).