(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide

C18H25BrN2O3 — CID 122224162

IUPAC(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide
SMILESCO[C@@H]1CCN(C(=O)c2ccc(Br)cc2)CC[C@]1(C)C(=O)N(C)C
InChIInChI=1S/C18H25BrN2O3/c1-18(17(23)20(2)3)10-12-21(11-9-15(18)24-4)16(22)13-5-7-14(19)8-6-13/h5-8,15H,9-12H2,1-4H3/t15-,18+/m1/s1
InChIKeyYCZBCXHTWZUYSI-QAPCUYQASA-N
MW397.31 g/mol
LogP2.79
Rot. Bonds3

About (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide

(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide (PubChem CID 122224162) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide.

Molecular Properties

Compound Name(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide
PubChem CID122224162
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide
SMILESCO[C@@H]1CCN(C(=O)c2ccc(Br)cc2)CC[C@]1(C)C(=O)N(C)C
InChIInChI=1S/C18H25BrN2O3/c1-18(17(23)20(2)3)10-12-21(11-9-15(18)24-4)16(22)13-5-7-14(19)8-6-13/h5-8,15H,9-12H2,1-4H3/t15-,18+/m1/s1
InChIKeyYCZBCXHTWZUYSI-QAPCUYQASA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4,4-dimethylpiperidin-1-yl)-(4-bromophenyl)methanone
CID 115269950
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 8923429
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
(4-bromophenyl)-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 67038222
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
(4-bromophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 60954454
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
N-(1-adamantylmethyl)-1-(4-bromobenzoyl)-N-methylpiperidine-4-carboxamide
CID 42576280
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide?
The IUPAC name of (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide (CID 122224162) is (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide.
What is the SMILES notation for (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide?
The canonical SMILES for (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide is CO[C@@H]1CCN(C(=O)c2ccc(Br)cc2)CC[C@]1(C)C(=O)N(C)C.
What is the InChIKey of (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide?
The InChIKey is YCZBCXHTWZUYSI-QAPCUYQASA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-18(17(23)20(2)3)10-12-21(11-9-15(18)24-4)16(22)13-5-7-14(19)8-6-13/h5-8,15H,9-12H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide?
(4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-bromobenzoyl)-5-methoxy-N,N,4-trimethylazepane-4-carboxamide is sourced from PubChem (CID 122224162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).