methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C11H13NO3 — CID 66829621

IUPACmethyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCOC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C11H13NO3/c1-14-11(13)12-7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDOCHGAFHPKOYMD-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.04
Rot. Bonds

About methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 66829621) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID66829621
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCOC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C11H13NO3/c1-14-11(13)12-7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDOCHGAFHPKOYMD-UHFFFAOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427839
N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide
CID 116516268
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
CID 116509884
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
CID 107828798

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 66829621) is methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is COC(=O)N1CCCOc2ccccc21.
What is the InChIKey of methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is DOCHGAFHPKOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)12-7-4-8-15-10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 66829621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).