methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate

C21H19NO4 — CID 177195833

IUPACmethyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1)CCOc1cccc(OCc3ccccc3)c1-2
InChIInChI=1S/C21H19NO4/c1-24-21(23)16-12-17-20-18(25-11-10-22(17)13-16)8-5-9-19(20)26-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3
InChIKeyVQWJYCASOKXDGY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.91
Rot. Bonds4

About methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate

methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate (PubChem CID 177195833) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate
PubChem CID177195833
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1)CCOc1cccc(OCc3ccccc3)c1-2
InChIInChI=1S/C21H19NO4/c1-24-21(23)16-12-17-20-18(25-11-10-22(17)13-16)8-5-9-19(20)26-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3
InChIKeyVQWJYCASOKXDGY-UHFFFAOYSA-N
XLogP3.91
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The IUPAC name of methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate (CID 177195833) is methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate.
What is the SMILES notation for methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The canonical SMILES for methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate is COC(=O)c1cc2n(c1)CCOc1cccc(OCc3ccccc3)c1-2.
What is the InChIKey of methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The InChIKey is VQWJYCASOKXDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-24-21(23)16-12-17-20-18(25-11-10-22(17)13-16)8-5-9-19(20)26-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate?
methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-phenylmethoxy-5,6-dihydropyrrolo[1,2-d][1,4]benzoxazepine-2-carboxylate is sourced from PubChem (CID 177195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).