methyl benzo[b][1,4]benzoxazepine-10-carboxylate

C15H11NO3 — CID 42609882

IUPACmethyl benzo[b][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-6-4-5-10-9-16-12-7-2-3-8-13(12)19-14(10)11/h2-9H,1H3
InChIKeySDVPFOUQQWZGMJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.33
Rot. Bonds1

About methyl benzo[b][1,4]benzoxazepine-10-carboxylate

methyl benzo[b][1,4]benzoxazepine-10-carboxylate (PubChem CID 42609882) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl benzo[b][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl benzo[b][1,4]benzoxazepine-10-carboxylate
PubChem CID42609882
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl benzo[b][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-6-4-5-10-9-16-12-7-2-3-8-13(12)19-14(10)11/h2-9H,1H3
InChIKeySDVPFOUQQWZGMJ-UHFFFAOYSA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl benzo[b][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of methyl benzo[b][1,4]benzoxazepine-10-carboxylate (CID 42609882) is methyl benzo[b][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for methyl benzo[b][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for methyl benzo[b][1,4]benzoxazepine-10-carboxylate is COC(=O)c1cccc2c1Oc1ccccc1N=C2.
What is the InChIKey of methyl benzo[b][1,4]benzoxazepine-10-carboxylate?
The InChIKey is SDVPFOUQQWZGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-18-15(17)11-6-4-5-10-9-16-12-7-2-3-8-13(12)19-14(10)11/h2-9H,1H3.
What are the key properties of methyl benzo[b][1,4]benzoxazepine-10-carboxylate?
methyl benzo[b][1,4]benzoxazepine-10-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzo[b][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 42609882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).