2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide

C18H17ClF2N2O4 — CID 37223693

IUPAC2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CNc1cc2c(cc1Cl)OCCCO2)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O4/c19-11-8-15-16(26-7-3-6-25-15)9-13(11)22-10-17(24)23-12-4-1-2-5-14(12)27-18(20)21/h1-2,4-5,8-9,18,22H,3,6-7,10H2,(H,23,24)
InChIKeyQYKNWFKOAFXURM-UHFFFAOYSA-N
MW398.79 g/mol
LogP4.15
Rot. Bonds6

About 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide (PubChem CID 37223693) has the molecular formula C18H17ClF2N2O4 and a molecular weight of 398.79 g/mol. Its IUPAC name is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
PubChem CID37223693
Molecular FormulaC18H17ClF2N2O4
Molecular Weight398.79 g/mol
Exact Mass398.08
IUPAC Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CNc1cc2c(cc1Cl)OCCCO2)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O4/c19-11-8-15-16(26-7-3-6-25-15)9-13(11)22-10-17(24)23-12-4-1-2-5-14(12)27-18(20)21/h1-2,4-5,8-9,18,22H,3,6-7,10H2,(H,23,24)
InChIKeyQYKNWFKOAFXURM-UHFFFAOYSA-N
XLogP4.15
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 37223692
2-[2-(2-chlorophenoxy)anilino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 35822670
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(difluoromethoxy)benzamide
CID 24556582
2-(4-chloro-2-methoxy-5-methylanilino)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 9102880
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
N-[2-(difluoromethoxy)phenyl]-2-(2-ethoxyanilino)acetamide
CID 9102233
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861031
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 36916922
N-[2-(difluoromethoxy)phenyl]-2-(4-methoxy-2-methylanilino)acetamide
CID 51108580
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-phenylanilino)acetamide
CID 71943793

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide (CID 37223693) is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide is O=C(CNc1cc2c(cc1Cl)OCCCO2)Nc1ccccc1OC(F)F.
What is the InChIKey of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide?
The InChIKey is QYKNWFKOAFXURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O4/c19-11-8-15-16(26-7-3-6-25-15)9-13(11)22-10-17(24)23-12-4-1-2-5-14(12)27-18(20)21/h1-2,4-5,8-9,18,22H,3,6-7,10H2,(H,23,24).
What are the key properties of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide?
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide has a molecular weight of 398.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 37223693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).