1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one

C14H16Cl2N2O3 — CID 99773786

IUPAC1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one
SMILESC[C@H](Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-9(21-12-7-10(15)6-11(16)8-12)14(20)18-4-2-13(19)17-3-5-18/h6-9H,2-5H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyNQWZPJVCVWTZKF-VIFPVBQESA-N
MW331.20 g/mol
LogP2.11
Rot. Bonds3

About 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one

1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one (PubChem CID 99773786) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one
PubChem CID99773786
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one
SMILESC[C@H](Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-9(21-12-7-10(15)6-11(16)8-12)14(20)18-4-2-13(19)17-3-5-18/h6-9H,2-5H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyNQWZPJVCVWTZKF-VIFPVBQESA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 95286382
(2S)-2-(3,5-dichlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 95165980
2-(3-chloro-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 63879337
2-(3,5-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647802
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3,5-dichlorophenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119473115
4-[2-(4-phenylphenoxy)propanoyl]piperazin-2-one
CID 42957173
1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 25364187
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
1-[2-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 82044939

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one (CID 99773786) is 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one is C[C@H](Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one?
The InChIKey is NQWZPJVCVWTZKF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-9(21-12-7-10(15)6-11(16)8-12)14(20)18-4-2-13(19)17-3-5-18/h6-9H,2-5H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one?
1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one has a molecular weight of 331.20 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 99773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).