2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C21H29ClF6N2O5 — CID 155850757

IUPAC2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1Cc1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(8-9-19(2)3)13-21-11-10-20(14)12-15-6-4-5-7-17(15)18;2*3-2(4,5)1(6)7/h4-7,14,16H,8-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1
InChIKeyIPWMBTNSVJVAKV-HSAGCVDLSA-N
MW538.91 g/mol
LogP4.40
Rot. Bonds5

About 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850757) has the molecular formula C21H29ClF6N2O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850757
Molecular FormulaC21H29ClF6N2O5
Molecular Weight538.91 g/mol
Exact Mass538.17
IUPAC Name2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1Cc1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(8-9-19(2)3)13-21-11-10-20(14)12-15-6-4-5-7-17(15)18;2*3-2(4,5)1(6)7/h4-7,14,16H,8-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1
InChIKeyIPWMBTNSVJVAKV-HSAGCVDLSA-N
XLogP4.40
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023499
[2-[(2-Chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate
CID 11961784
Ethyl 2-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 52309172
Ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 61225872
2-[1-(2-Chloro-4-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067063
Ethyl 2-[(2-chloro-5-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 102609336
2-[[1-[(2-Chloro-6-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 121819879
2-[[1-[(2-Chloro-4-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 121819898
2-[[1-[(4-Chloro-3-methylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid
CID 132299846
(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155838962
2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155842619
2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155845737

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155850757) is 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is C[C@H]1[C@H](CCN(C)C)COCCN1Cc1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IPWMBTNSVJVAKV-HSAGCVDLSA-N. The full InChI is InChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(8-9-19(2)3)13-21-11-10-20(14)12-15-6-4-5-7-17(15)18;2*3-2(4,5)1(6)7/h4-7,14,16H,8-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1.
What are the key properties of 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.91 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6S)-4-[(2-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).