2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride

C24H27Cl5N2O4 — CID 66978414

IUPAC2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C([C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl4N2O4.ClH/c25-17-3-1-13(9-19(17)27)22-15(11-29-5-7-33-22)21(24(31)32)16-12-30-6-8-34-23(16)14-2-4-18(26)20(28)10-14;/h1-4,9-10,15-16,21-23,29-30H,5-8,11-12H2,(H,31,32);1H/t15-,16-,22-,23-;/m0./s1
InChIKeyMGXMMXQAQNMJJX-LAEFZRLXSA-N
MW584.76 g/mol
LogP5.68
Rot. Bonds5

About 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride

2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride (PubChem CID 66978414) has the molecular formula C24H27Cl5N2O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
PubChem CID66978414
Molecular FormulaC24H27Cl5N2O4
Molecular Weight584.76 g/mol
Exact Mass582.04
IUPAC Name2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C([C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl4N2O4.ClH/c25-17-3-1-13(9-19(17)27)22-15(11-29-5-7-33-22)21(24(31)32)16-12-30-6-8-34-23(16)14-2-4-18(26)20(28)10-14;/h1-4,9-10,15-16,21-23,29-30H,5-8,11-12H2,(H,31,32);1H/t15-,16-,22-,23-;/m0./s1
InChIKeyMGXMMXQAQNMJJX-LAEFZRLXSA-N
XLogP5.68
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride with MolForge

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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]acetamide;hydrochloride
CID 66975995
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
CID 66974987
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]methyl]-3-ethylurea;hydrochloride
CID 66976464
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
(6R,7R)-7-(3,4-dichlorophenyl)-N-(2-methylsulfonylethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975087

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride?
The IUPAC name of 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride (CID 66978414) is 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride?
The canonical SMILES for 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride is Cl.O=C(O)C([C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride?
The InChIKey is MGXMMXQAQNMJJX-LAEFZRLXSA-N. The full InChI is InChI=1S/C24H26Cl4N2O4.ClH/c25-17-3-1-13(9-19(17)27)22-15(11-29-5-7-33-22)21(24(31)32)16-12-30-6-8-34-23(16)14-2-4-18(26)20(28)10-14;/h1-4,9-10,15-16,21-23,29-30H,5-8,11-12H2,(H,31,32);1H/t15-,16-,22-,23-;/m0./s1.
What are the key properties of 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride?
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride has a molecular weight of 584.76 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride is sourced from PubChem (CID 66978414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).