methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate

C20H15NO3 — CID 10805432

IUPACmethyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO3/c1-23-20(22)18-16-11-7-13-21(16)15-10-5-6-12-17(15)24-19(18)14-8-3-2-4-9-14/h2-13H,1H3
InChIKeySRIVMBLSTKPNMK-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.91
Rot. Bonds2

About methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate

methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate (PubChem CID 10805432) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate
PubChem CID10805432
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Namemethyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO3/c1-23-20(22)18-16-11-7-13-21(16)15-10-5-6-12-17(15)24-19(18)14-8-3-2-4-9-14/h2-13H,1H3
InChIKeySRIVMBLSTKPNMK-UHFFFAOYSA-N
XLogP3.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate 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 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate?
The IUPAC name of methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate (CID 10805432) is methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate.
What is the SMILES notation for methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate?
The canonical SMILES for methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate is COC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate?
The InChIKey is SRIVMBLSTKPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-23-20(22)18-16-11-7-13-21(16)15-10-5-6-12-17(15)24-19(18)14-8-3-2-4-9-14/h2-13H,1H3.
What are the key properties of methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate?
methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenylpyrrolo[2,1-d][1,5]benzoxazepine-7-carboxylate is sourced from PubChem (CID 10805432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).