methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C17H15NO4 — CID 21162715

IUPACmethyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC=O)c1ccccc1CO2
InChIInChI=1S/C17H15NO4/c1-21-17(20)11-6-7-15-14(8-11)16(18-10-19)13-5-3-2-4-12(13)9-22-15/h2-8,10,16H,9H2,1H3,(H,18,19)
InChIKeyGDTMLSFCWTZUCT-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.20
Rot. Bonds3

About methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 21162715) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID21162715
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC=O)c1ccccc1CO2
InChIInChI=1S/C17H15NO4/c1-21-17(20)11-6-7-15-14(8-11)16(18-10-19)13-5-3-2-4-12(13)9-22-15/h2-8,10,16H,9H2,1H3,(H,18,19)
InChIKeyGDTMLSFCWTZUCT-UHFFFAOYSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 21162715) is methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(NC=O)c1ccccc1CO2.
What is the InChIKey of methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is GDTMLSFCWTZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-17(20)11-6-7-15-14(8-11)16(18-10-19)13-5-3-2-4-12(13)9-22-15/h2-8,10,16H,9H2,1H3,(H,18,19).
What are the key properties of methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 21162715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).