N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H16Cl2N2O4 — CID 78829081

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H16Cl2N2O4/c1-11-18(19(24-28-11)12-5-2-3-6-13(12)21)20(25)23-15-10-17-16(9-14(15)22)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,23,25)
InChIKeyRTXZGBHERLYAGG-UHFFFAOYSA-N
MW419.26 g/mol
LogP5.37
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 78829081) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID78829081
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H16Cl2N2O4/c1-11-18(19(24-28-11)12-5-2-3-6-13(12)21)20(25)23-15-10-17-16(9-14(15)22)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,23,25)
InChIKeyRTXZGBHERLYAGG-UHFFFAOYSA-N
XLogP5.37
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.26
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78829449
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084
3-(2-chlorophenyl)-N-[4-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4521302
3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43989523
3-(2-chlorophenyl)-N-(4-fluoro-2-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2731141
3-(2-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1259716
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 26903019
N-(5-chloro-2-methoxyphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1070119
3-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78886764
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
N-(3-carbamoyl-4-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166186406

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 78829081) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RTXZGBHERLYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-11-18(19(24-28-11)12-5-2-3-6-13(12)21)20(25)23-15-10-17-16(9-14(15)22)26-7-4-8-27-17/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,23,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 419.26 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 78829081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).