6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

C15H18Cl2N2O4 — CID 66981152

IUPAC6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(=O)NCC1CN(C(=O)O)CCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O4/c1-9(20)18-7-11-8-19(15(21)22)4-5-23-14(11)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPGJWVRATSGWUPY-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.80
Rot. Bonds3

About 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66981152) has the molecular formula C15H18Cl2N2O4 and a molecular weight of 361.23 g/mol. Its IUPAC name is 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66981152
Molecular FormulaC15H18Cl2N2O4
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Name6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(=O)NCC1CN(C(=O)O)CCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O4/c1-9(20)18-7-11-8-19(15(21)22)4-5-23-14(11)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPGJWVRATSGWUPY-UHFFFAOYSA-N
XLogP2.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
CID 66975894
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66975005
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
2-(3,4-dichlorophenyl)-N-propylmorpholine-4-carboxamide
CID 110364326
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
(2S)-4-N-[(3,4-dichlorophenyl)methyl]-2-N,2-N-dimethylmorpholine-2,4-dicarboxamide
CID 126447521
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
CID 66976250

Frequently Asked Questions

What is the IUPAC name of 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66981152) is 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(=O)NCC1CN(C(=O)O)CCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is PGJWVRATSGWUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4/c1-9(20)18-7-11-8-19(15(21)22)4-5-23-14(11)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 361.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66981152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).