Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate

C11H13NO3 — CID 130120340

IUPACmethyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
SMILESCOC(=O)C1=CC=CC2=C1OCCNC2
InChIInChI=1S/C11H13NO3/c1-14-11(13)9-4-2-3-8-7-12-5-6-15-10(8)9/h2-4,12H,5-7H2,1H3
InChIKeyCMPNPCNKZIUTDA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.90
Rot. Bonds2

About Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate

Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate (PubChem CID 130120340) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate.

Molecular Properties

Compound NameMethyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
PubChem CID130120340
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
SMILESCOC(=O)C1=CC=CC2=C1OCCNC2
InChIInChI=1S/C11H13NO3/c1-14-11(13)9-4-2-3-8-7-12-5-6-15-10(8)9/h2-4,12H,5-7H2,1H3
InChIKeyCMPNPCNKZIUTDA-UHFFFAOYSA-N
XLogP0.90
TPSA47.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity232

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
7-Fluoro-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 55250652
2,3,4,5-Tetrahydro-1,4-benzoxazepin-5-one
CID 340629
2-{[(2-Methoxy-1-methylethyl)amino]carbonyl}phenyl acetate
CID 2905306
US10183940, Example 16
CID 121339308
N-Ethyl-2-(2-propen-1-yloxy)benzamide
CID 45054
4-((Tert-butoxy)carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid
CID 68578112
Methyl 5-((bis(2-hydroxyethyl)amino)methyl)-2-propoxybenzoate
CID 663343
Methyl 5-{[bis(2-hydroxyethyl)amino]methyl}-2-ethoxybenzoate
CID 3245085
1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-yl)ethanone
CID 10058378
Chromone, 2,3-dimethyl-6-morpholinomethyl-, monohydrochloride
CID 58098
1,4-Benzoxazepine-7-acetic acid, 2,3,4,5-tetrahydro-5-oxo-, methyl ester
CID 3055703

Frequently Asked Questions

What is the IUPAC name of Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate?
The IUPAC name of Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate (CID 130120340) is methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate.
What is the SMILES notation for Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate?
The canonical SMILES for Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate is COC(=O)C1=CC=CC2=C1OCCNC2.
What is the InChIKey of Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate?
The InChIKey is CMPNPCNKZIUTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)9-4-2-3-8-7-12-5-6-15-10(8)9/h2-4,12H,5-7H2,1H3.
What are the key properties of Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate?
Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate is sourced from PubChem (CID 130120340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).