(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one

C19H26ClN3O3 — CID 129402907

IUPAC(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H]2CCCCC(=O)N2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-26-17-7-6-15(20)12-14(17)13-22-8-10-23(11-9-22)19(25)16-4-2-3-5-18(24)21-16/h6-7,12,16H,2-5,8-11,13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyZZYITELGZPCOQL-INIZCTEOSA-N
MW379.89 g/mol
LogP2.05
Rot. Bonds4

About (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one

(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one (PubChem CID 129402907) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one.

Molecular Properties

Compound Name(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
PubChem CID129402907
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H]2CCCCC(=O)N2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-26-17-7-6-15(20)12-14(17)13-22-8-10-23(11-9-22)19(25)16-4-2-3-5-18(24)21-16/h6-7,12,16H,2-5,8-11,13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyZZYITELGZPCOQL-INIZCTEOSA-N
XLogP2.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120632580
(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119843700
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740316
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55687589
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112822227
1-(1,3-benzodioxol-5-yl)-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060493
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one?
The IUPAC name of (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one (CID 129402907) is (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one.
What is the SMILES notation for (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one?
The canonical SMILES for (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one is COc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H]2CCCCC(=O)N2)CC1.
What is the InChIKey of (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one?
The InChIKey is ZZYITELGZPCOQL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-26-17-7-6-15(20)12-14(17)13-22-8-10-23(11-9-22)19(25)16-4-2-3-5-18(24)21-16/h6-7,12,16H,2-5,8-11,13H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one?
(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one has a molecular weight of 379.89 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one is sourced from PubChem (CID 129402907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).