[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone

C20H19FN2O4 — CID 41130628

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H19FN2O4/c21-15-5-3-4-14(12-15)19(24)22-8-10-23(11-9-22)20(25)18-13-26-16-6-1-2-7-17(16)27-18/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyXVNRYAMQGKYJQC-SFHVURJKSA-N
MW370.38 g/mol
LogP1.95
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone (PubChem CID 41130628) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
PubChem CID41130628
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H19FN2O4/c21-15-5-3-4-14(12-15)19(24)22-8-10-23(11-9-22)20(25)18-13-26-16-6-1-2-7-17(16)27-18/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyXVNRYAMQGKYJQC-SFHVURJKSA-N
XLogP1.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone (CID 41130628) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is XVNRYAMQGKYJQC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-15-5-3-4-14(12-15)19(24)22-8-10-23(11-9-22)20(25)18-13-26-16-6-1-2-7-17(16)27-18/h1-7,12,18H,8-11,13H2/t18-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 370.38 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41130628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).