methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate

C22H21N3O3 — CID 15633466

IUPACmethyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate
SMILESCOC(=O)CC1c2cccn2N(C)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-23-17-11-6-7-12-19(17)25(22(27)16-9-4-3-5-10-16)20(15-21(26)28-2)18-13-8-14-24(18)23/h3-14,20H,15H2,1-2H3
InChIKeyXTJISEHKHAMOFH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.65
Rot. Bonds3

About methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate

methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate (PubChem CID 15633466) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate
PubChem CID15633466
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate
SMILESCOC(=O)CC1c2cccn2N(C)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-23-17-11-6-7-12-19(17)25(22(27)16-9-4-3-5-10-16)20(15-21(26)28-2)18-13-8-14-24(18)23/h3-14,20H,15H2,1-2H3
InChIKeyXTJISEHKHAMOFH-UHFFFAOYSA-N
XLogP3.65
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate 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 methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate?
The IUPAC name of methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate (CID 15633466) is methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate.
What is the SMILES notation for methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate?
The canonical SMILES for methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate is COC(=O)CC1c2cccn2N(C)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate?
The InChIKey is XTJISEHKHAMOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-23-17-11-6-7-12-19(17)25(22(27)16-9-4-3-5-10-16)20(15-21(26)28-2)18-13-8-14-24(18)23/h3-14,20H,15H2,1-2H3.
What are the key properties of methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate?
methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate has a molecular weight of 375.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-benzoyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetate is sourced from PubChem (CID 15633466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).