1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C15H22ClFN2O — CID 99946229

IUPAC1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1COCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H22ClFN2O/c1-18(2)8-13-10-19(3-4-20-11-13)9-12-5-14(16)7-15(17)6-12/h5-7,13H,3-4,8-11H2,1-2H3/t13-/m1/s1
InChIKeyGVKUVNWSVMHCQL-CYBMUJFWSA-N
MW300.81 g/mol
LogP2.49
Rot. Bonds4

About 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 99946229) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID99946229
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1COCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H22ClFN2O/c1-18(2)8-13-10-19(3-4-20-11-13)9-12-5-14(16)7-15(17)6-12/h5-7,13H,3-4,8-11H2,1-2H3/t13-/m1/s1
InChIKeyGVKUVNWSVMHCQL-CYBMUJFWSA-N
XLogP2.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95728687
3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690
N,N-dimethyl-1-[4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56914710
1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99927971
2-[4-[(3-chloro-5-fluorophenyl)methyl]morpholin-2-yl]ethanol
CID 77087045
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 95726681
N,N-dimethyl-1-[(6R)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 95714202
N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56891183
1-[(3-chloro-5-fluorophenyl)methyl]-3-ethylpiperidin-4-amine
CID 114453815
3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 95221791

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 99946229) is 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1COCCN(Cc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is GVKUVNWSVMHCQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-18(2)8-13-10-19(3-4-20-11-13)9-12-5-14(16)7-15(17)6-12/h5-7,13H,3-4,8-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 300.81 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 99946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).