4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C18H26F2N2O2 — CID 77089940

IUPAC4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCOc1ccc(F)c(F)c1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C18H26F2N2O2/c1-23-17-6-5-16(19)18(20)15(17)13-22-9-4-10-24-14(12-22)11-21-7-2-3-8-21/h5-6,14H,2-4,7-13H2,1H3
InChIKeyQZZJBYASDSFUAA-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.66
Rot. Bonds5

About 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 77089940) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID77089940
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCOc1ccc(F)c(F)c1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C18H26F2N2O2/c1-23-17-6-5-16(19)18(20)15(17)13-22-9-4-10-24-14(12-22)11-21-7-2-3-8-21/h5-6,14H,2-4,7-13H2,1H3
InChIKeyQZZJBYASDSFUAA-UHFFFAOYSA-N
XLogP2.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99952673
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74230280
(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 133125629
1-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-3-methylpiperidine
CID 168511341
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 75526070
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74246201
4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 77092818
3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72867141
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 99926715

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 77089940) is 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is COc1ccc(F)c(F)c1CN1CCCOC(CN2CCCC2)C1.
What is the InChIKey of 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is QZZJBYASDSFUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-23-17-6-5-16(19)18(20)15(17)13-22-9-4-10-24-14(12-22)11-21-7-2-3-8-21/h5-6,14H,2-4,7-13H2,1H3.
What are the key properties of 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 340.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 77089940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).