N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide

C18H18Cl2N2O6 — CID 141397371

IUPACN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
SMILESO=C1C=CC(=O)OC(C(=O)NC[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H18Cl2N2O6/c19-12-2-1-10(7-13(12)20)16-11(8-21-5-6-26-16)9-22-17(25)18-27-14(23)3-4-15(24)28-18/h1-4,7,11,16,18,21H,5-6,8-9H2,(H,22,25)/t11-,16-/m1/s1
InChIKeyYRZJLPRCEGCXTI-BDJLRTHQSA-N
MW429.26 g/mol
LogP1.37
Rot. Bonds4

About N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide

N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide (PubChem CID 141397371) has the molecular formula C18H18Cl2N2O6 and a molecular weight of 429.26 g/mol. Its IUPAC name is N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide.

Molecular Properties

Compound NameN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
PubChem CID141397371
Molecular FormulaC18H18Cl2N2O6
Molecular Weight429.26 g/mol
Exact Mass428.05
IUPAC NameN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
SMILESO=C1C=CC(=O)OC(C(=O)NC[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H18Cl2N2O6/c19-12-2-1-10(7-13(12)20)16-11(8-21-5-6-26-16)9-22-17(25)18-27-14(23)3-4-15(24)28-18/h1-4,7,11,16,18,21H,5-6,8-9H2,(H,22,25)/t11-,16-/m1/s1
InChIKeyYRZJLPRCEGCXTI-BDJLRTHQSA-N
XLogP1.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide with MolForge

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Related Compounds

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
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
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
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
CID 123634243

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide?
The IUPAC name of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide (CID 141397371) is N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide.
What is the SMILES notation for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide?
The canonical SMILES for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide is O=C1C=CC(=O)OC(C(=O)NC[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide?
The InChIKey is YRZJLPRCEGCXTI-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H18Cl2N2O6/c19-12-2-1-10(7-13(12)20)16-11(8-21-5-6-26-16)9-22-17(25)18-27-14(23)3-4-15(24)28-18/h1-4,7,11,16,18,21H,5-6,8-9H2,(H,22,25)/t11-,16-/m1/s1.
What are the key properties of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide?
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide has a molecular weight of 429.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide is sourced from PubChem (CID 141397371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).