N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

C12H13Cl2NO2 — CID 95271671

IUPACN-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C12H13Cl2NO2/c1-7(16)15-10-3-2-6-17-12-8(10)4-5-9(13)11(12)14/h4-5,10H,2-3,6H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyKUHAMPLVGBALSO-SNVBAGLBSA-N
MW274.15 g/mol
LogP3.34
Rot. Bonds1

About N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (PubChem CID 95271671) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
PubChem CID95271671
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC NameN-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C12H13Cl2NO2/c1-7(16)15-10-3-2-6-17-12-8(10)4-5-9(13)11(12)14/h4-5,10H,2-3,6H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyKUHAMPLVGBALSO-SNVBAGLBSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 97011287
N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
CID 167839720
1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea
CID 99700745
N-[(4R)-7,8-dichloro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide
CID 99795973
5-cyclopropyl-N-[(4S)-7,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-1,2-oxazole-3-carboxamide
CID 124850095
8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
CID 155821717
N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 97161642
2-N-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)thiophene-2,4-dicarboxamide
CID 139009293
2-(cyclopropanecarbonylamino)-N-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)pyridine-4-carboxamide
CID 138997796
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxamide
CID 128900674

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The IUPAC name of N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (CID 95271671) is N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.
What is the SMILES notation for N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The canonical SMILES for N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is CC(=O)N[C@@H]1CCCOc2c1ccc(Cl)c2Cl.
What is the InChIKey of N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The InChIKey is KUHAMPLVGBALSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-7(16)15-10-3-2-6-17-12-8(10)4-5-9(13)11(12)14/h4-5,10H,2-3,6H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide has a molecular weight of 274.15 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is sourced from PubChem (CID 95271671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).