2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide

C11H13NO2 — CID 118096760

IUPAC2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C11H13NO2/c12-11(13)9-4-5-10-8(7-9)3-1-2-6-14-10/h4-5,7H,1-3,6H2,(H2,12,13)
InChIKeyWILJNANQSKTBDX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.50
Rot. Bonds1

About 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide

2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide (PubChem CID 118096760) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
PubChem CID118096760
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C11H13NO2/c12-11(13)9-4-5-10-8(7-9)3-1-2-6-14-10/h4-5,7H,1-3,6H2,(H2,12,13)
InChIKeyWILJNANQSKTBDX-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 25958
3-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropan-1-one
CID 116826629
(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
CID 10088060
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide (CID 118096760) is 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide is NC(=O)c1ccc2c(c1)CCCCO2.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide?
The InChIKey is WILJNANQSKTBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-11(13)9-4-5-10-8(7-9)3-1-2-6-14-10/h4-5,7H,1-3,6H2,(H2,12,13).
What are the key properties of 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide?
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide has a molecular weight of 191.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide is sourced from PubChem (CID 118096760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).