(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one

C19H16Cl2N2O4 — CID 97351154

IUPAC(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c20-13-4-2-1-3-12(13)16-18(24)22-5-6-23(16)19(25)11-9-14(21)17-15(10-11)26-7-8-27-17/h1-4,9-10,16H,5-8H2,(H,22,24)/t16-/m0/s1
InChIKeyFWXXOTVSUFAKPU-INIZCTEOSA-N
MW407.25 g/mol
LogP3.08
Rot. Bonds2

About (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one

(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one (PubChem CID 97351154) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one
PubChem CID97351154
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c20-13-4-2-1-3-12(13)16-18(24)22-5-6-23(16)19(25)11-9-14(21)17-15(10-11)26-7-8-27-17/h1-4,9-10,16H,5-8H2,(H,22,24)/t16-/m0/s1
InChIKeyFWXXOTVSUFAKPU-INIZCTEOSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one with MolForge

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Related Compounds

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CID 75520617
3-(2-chlorophenyl)-4-(pyridine-4-carbonyl)piperazin-2-one
CID 75503479
3-(2-chlorophenyl)-4-(4-propan-2-ylbenzoyl)piperazin-2-one
CID 110657344
(3R)-3-(2-chlorophenyl)-4-(2-methylpyrazole-3-carbonyl)piperazin-2-one
CID 99628590
3-(2-chlorophenyl)-4-(4-piperidin-1-ylsulfonylbenzoyl)piperazin-2-one
CID 110657373
3-(2-chlorophenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 110657333
3-[2-(2-chlorophenyl)-3-oxopiperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122066378
3-(2-chlorophenyl)-4-(1,3-thiazole-4-carbonyl)piperazin-2-one
CID 75503471
4-butanoyl-3-(2-chlorophenyl)piperazin-2-one
CID 110657325
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
3-(2-chlorophenyl)-4-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]piperazin-2-one
CID 102561958
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one?
The IUPAC name of (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one (CID 97351154) is (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one is O=C1NCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)[C@H]1c1ccccc1Cl.
What is the InChIKey of (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one?
The InChIKey is FWXXOTVSUFAKPU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c20-13-4-2-1-3-12(13)16-18(24)22-5-6-23(16)19(25)11-9-14(21)17-15(10-11)26-7-8-27-17/h1-4,9-10,16H,5-8H2,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one?
(3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one has a molecular weight of 407.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-(2-chlorophenyl)piperazin-2-one is sourced from PubChem (CID 97351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).