N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride

C19H21Cl3N2O2 — CID 66975235

IUPACN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(Cc1ccccc1)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O2.ClH/c20-15-7-6-14(11-16(15)21)19-17(12-22-8-9-25-19)23-18(24)10-13-4-2-1-3-5-13;/h1-7,11,17,19,22H,8-10,12H2,(H,23,24);1H/t17-,19+;/m1./s1
InChIKeyIYWHVNUSCLPEHW-ZFNKBKEPSA-N
MW415.75 g/mol
LogP3.80
Rot. Bonds4

About N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride (PubChem CID 66975235) has the molecular formula C19H21Cl3N2O2 and a molecular weight of 415.75 g/mol. Its IUPAC name is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
PubChem CID66975235
Molecular FormulaC19H21Cl3N2O2
Molecular Weight415.75 g/mol
Exact Mass414.07
IUPAC NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(Cc1ccccc1)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O2.ClH/c20-15-7-6-14(11-16(15)21)19-17(12-22-8-9-25-19)23-18(24)10-13-4-2-1-3-5-13;/h1-7,11,17,19,22H,8-10,12H2,(H,23,24);1H/t17-,19+;/m1./s1
InChIKeyIYWHVNUSCLPEHW-ZFNKBKEPSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
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
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]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
CID 141397411
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
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
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride (CID 66975235) is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride is Cl.O=C(Cc1ccccc1)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride?
The InChIKey is IYWHVNUSCLPEHW-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2.ClH/c20-15-7-6-14(11-16(15)21)19-17(12-22-8-9-25-19)23-18(24)10-13-4-2-1-3-5-13;/h1-7,11,17,19,22H,8-10,12H2,(H,23,24);1H/t17-,19+;/m1./s1.
What are the key properties of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride?
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride has a molecular weight of 415.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylacetamide;hydrochloride is sourced from PubChem (CID 66975235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).