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

C16H19Cl2FN4O — CID 66976897

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
SMILESCl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2ncccn2)ccc1Cl
InChIInChI=1S/C16H18ClFN4O.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-6-7-23-15)10-22-16-20-4-1-5-21-16;/h1-5,8,12,15,19H,6-7,9-10H2,(H,20,21,22);1H/t12-,15-;/m0./s1
InChIKeyAMRZMPLHHYRMSR-NXCSSKFKSA-N
MW373.26 g/mol
LogP3.08
Rot. Bonds4

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride (PubChem CID 66976897) has the molecular formula C16H19Cl2FN4O and a molecular weight of 373.26 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
PubChem CID66976897
Molecular FormulaC16H19Cl2FN4O
Molecular Weight373.26 g/mol
Exact Mass372.09
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
SMILESCl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2ncccn2)ccc1Cl
InChIInChI=1S/C16H18ClFN4O.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-6-7-23-15)10-22-16-20-4-1-5-21-16;/h1-5,8,12,15,19H,6-7,9-10H2,(H,20,21,22);1H/t12-,15-;/m0./s1
InChIKeyAMRZMPLHHYRMSR-NXCSSKFKSA-N
XLogP3.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride with MolForge

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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]-1,3-benzoxazol-2-amine;dihydrochloride
CID 66976713
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-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
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]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol
CID 123795880
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
CID 67124171
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride (CID 66976897) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride is Cl.Fc1cc([C@@H]2OCCNC[C@H]2CNc2ncccn2)ccc1Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is AMRZMPLHHYRMSR-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H18ClFN4O.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-6-7-23-15)10-22-16-20-4-1-5-21-16;/h1-5,8,12,15,19H,6-7,9-10H2,(H,20,21,22);1H/t12-,15-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 373.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 66976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).