[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol

C17H24ClFN2O3 — CID 123795880

IUPAC[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol
SMILESOC(NCC1CNCCOC1c1ccc(Cl)c(F)c1)C1CCOC1
InChIInChI=1S/C17H24ClFN2O3/c18-14-2-1-11(7-15(14)19)16-13(8-20-4-6-24-16)9-21-17(22)12-3-5-23-10-12/h1-2,7,12-13,16-17,20-22H,3-6,8-10H2
InChIKeySVISOBKNZBLKCI-UHFFFAOYSA-N
MW358.84 g/mol
LogP1.70
Rot. Bonds5

About [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol

[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol (PubChem CID 123795880) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol.

Molecular Properties

Compound Name[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol
PubChem CID123795880
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol
SMILESOC(NCC1CNCCOC1c1ccc(Cl)c(F)c1)C1CCOC1
InChIInChI=1S/C17H24ClFN2O3/c18-14-2-1-11(7-15(14)19)16-13(8-20-4-6-24-16)9-21-17(22)12-3-5-23-10-12/h1-2,7,12-13,16-17,20-22H,3-6,8-10H2
InChIKeySVISOBKNZBLKCI-UHFFFAOYSA-N
XLogP1.70
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride
CID 66976713
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
CID 66975284

Frequently Asked Questions

What is the IUPAC name of [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol?
The IUPAC name of [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol (CID 123795880) is [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol.
What is the SMILES notation for [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol?
The canonical SMILES for [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol is OC(NCC1CNCCOC1c1ccc(Cl)c(F)c1)C1CCOC1.
What is the InChIKey of [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol?
The InChIKey is SVISOBKNZBLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c18-14-2-1-11(7-15(14)19)16-13(8-20-4-6-24-16)9-21-17(22)12-3-5-23-10-12/h1-2,7,12-13,16-17,20-22H,3-6,8-10H2.
What are the key properties of [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol?
[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol has a molecular weight of 358.84 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol is sourced from PubChem (CID 123795880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).