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

C15H11NO3 — CID 42635523

IUPACmethyl benzo[b][1,4]benzoxazepine-1-carboxylate
SMILESCOC(=O)c1cccc2c1Oc1ccccc1C=N2
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-6-4-7-12-14(11)19-13-8-3-2-5-10(13)9-16-12/h2-9H,1H3
InChIKeyLYPBMRVLCIAVEK-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.33
Rot. Bonds1

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

methyl benzo[b][1,4]benzoxazepine-1-carboxylate (PubChem CID 42635523) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl benzo[b][1,4]benzoxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl benzo[b][1,4]benzoxazepine-1-carboxylate
PubChem CID42635523
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl benzo[b][1,4]benzoxazepine-1-carboxylate
SMILESCOC(=O)c1cccc2c1Oc1ccccc1C=N2
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-6-4-7-12-14(11)19-13-8-3-2-5-10(13)9-16-12/h2-9H,1H3
InChIKeyLYPBMRVLCIAVEK-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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Related Compounds

Dibenzo(b,f)(1,4)oxazepine-4-carboxylic acid methyl ester
CID 42609882
Dibenzo[b,f][1,4]oxazepine-4-carboxamide
CID 42635341
Dibenzo[b,f][1,4]oxazepine-6-carboxamide
CID 42635522
Metabutoxycaine
CID 19247
Methyl dibenzo[b,f][1,4]oxazepine-3-carboxylate
CID 42635336
4,6-Dimethyl 2-amino-3-oxo-3H-phenoxazine-4,6-dicarboxylate
CID 72723
3-[1-(3-Acetyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485026
5-{[(E)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}-2-hydroxybenzoic acid
CID 135534180
5-[(2-Hydroxybenzylidene)amino]-2-(2-methoxyethoxy)benzoic acid
CID 2725657
2-Hydroxy-5-[(4-hydroxy-benzylidene)-amino]-benzoic acid methyl ester
CID 135503554
Methyl 5-[(2,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzoate
CID 10380973
Methyl 2-hydroxy-5-[(3-hydroxyphenyl)methylideneamino]benzoate
CID 10468409

Frequently Asked Questions

What is the IUPAC name of methyl benzo[b][1,4]benzoxazepine-1-carboxylate?
The IUPAC name of methyl benzo[b][1,4]benzoxazepine-1-carboxylate (CID 42635523) is methyl benzo[b][1,4]benzoxazepine-1-carboxylate.
What is the SMILES notation for methyl benzo[b][1,4]benzoxazepine-1-carboxylate?
The canonical SMILES for methyl benzo[b][1,4]benzoxazepine-1-carboxylate is COC(=O)c1cccc2c1Oc1ccccc1C=N2.
What is the InChIKey of methyl benzo[b][1,4]benzoxazepine-1-carboxylate?
The InChIKey is LYPBMRVLCIAVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-18-15(17)11-6-4-7-12-14(11)19-13-8-3-2-5-10(13)9-16-12/h2-9H,1H3.
What are the key properties of methyl benzo[b][1,4]benzoxazepine-1-carboxylate?
methyl benzo[b][1,4]benzoxazepine-1-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-1-carboxylate is sourced from PubChem (CID 42635523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).