N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride

C17H23Cl2FN2O3 — CID 66976489

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1CCCO1
InChIInChI=1S/C17H22ClFN2O3.ClH/c18-13-4-3-11(8-14(13)19)16-12(9-20-5-7-24-16)10-21-17(22)15-2-1-6-23-15;/h3-4,8,12,15-16,20H,1-2,5-7,9-10H2,(H,21,22);1H/t12-,15?,16-;/m0./s1
InChIKeyYKJUQJMTBNPUMO-CNANLMALSA-N
MW393.29 g/mol
LogP2.47
Rot. Bonds4

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 66976489) has the molecular formula C17H23Cl2FN2O3 and a molecular weight of 393.29 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID66976489
Molecular FormulaC17H23Cl2FN2O3
Molecular Weight393.29 g/mol
Exact Mass392.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1CCCO1
InChIInChI=1S/C17H22ClFN2O3.ClH/c18-13-4-3-11(8-14(13)19)16-12(9-20-5-7-24-16)10-21-17(22)15-2-1-6-23-15;/h3-4,8,12,15-16,20H,1-2,5-7,9-10H2,(H,21,22);1H/t12-,15?,16-;/m0./s1
InChIKeyYKJUQJMTBNPUMO-CNANLMALSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-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]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
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]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
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]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
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

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride (CID 66976489) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1CCCO1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YKJUQJMTBNPUMO-CNANLMALSA-N. The full InChI is InChI=1S/C17H22ClFN2O3.ClH/c18-13-4-3-11(8-14(13)19)16-12(9-20-5-7-24-16)10-21-17(22)15-2-1-6-23-15;/h3-4,8,12,15-16,20H,1-2,5-7,9-10H2,(H,21,22);1H/t12-,15?,16-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 393.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 66976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).