N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride

C22H23Cl3N4O3 — CID 141397411

IUPACN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
SMILESCl.O=C1CC(c2cccc(CC(=O)N[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NN1
InChIInChI=1S/C22H22Cl2N4O3.ClH/c23-16-5-4-15(10-17(16)24)22-19(12-25-6-7-31-22)26-20(29)9-13-2-1-3-14(8-13)18-11-21(30)28-27-18;/h1-5,8,10,19,22,25H,6-7,9,11-12H2,(H,26,29)(H,28,30);1H/t19-,22+;/m1./s1
InChIKeySVBMORCNSZWDRR-GVWAYPJCSA-N
MW497.81 g/mol
LogP3.03
Rot. Bonds5

About N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride (PubChem CID 141397411) has the molecular formula C22H23Cl3N4O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
PubChem CID141397411
Molecular FormulaC22H23Cl3N4O3
Molecular Weight497.81 g/mol
Exact Mass496.08
IUPAC NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
SMILESCl.O=C1CC(c2cccc(CC(=O)N[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NN1
InChIInChI=1S/C22H22Cl2N4O3.ClH/c23-16-5-4-15(10-17(16)24)22-19(12-25-6-7-31-22)26-20(29)9-13-2-1-3-14(8-13)18-11-21(30)28-27-18;/h1-5,8,10,19,22,25H,6-7,9,11-12H2,(H,26,29)(H,28,30);1H/t19-,22+;/m1./s1
InChIKeySVBMORCNSZWDRR-GVWAYPJCSA-N
XLogP3.03
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
CID 66975235
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 137159923
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]cyclopropanecarboxamide
CID 66975679
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
CID 66976001
1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride
CID 141397302
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide
CID 159219870
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
CID 66978414
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride (CID 141397411) is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride is Cl.O=C1CC(c2cccc(CC(=O)N[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NN1.
What is the InChIKey of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride?
The InChIKey is SVBMORCNSZWDRR-GVWAYPJCSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3.ClH/c23-16-5-4-15(10-17(16)24)22-19(12-25-6-7-31-22)26-20(29)9-13-2-1-3-14(8-13)18-11-21(30)28-27-18;/h1-5,8,10,19,22,25H,6-7,9,11-12H2,(H,26,29)(H,28,30);1H/t19-,22+;/m1./s1.
What are the key properties of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride?
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride has a molecular weight of 497.81 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 141397411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).