(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone

C16H20ClNO3S — CID 75467645

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1C
InChIInChI=1S/C16H20ClNO3S/c1-10-11(2)22-7-4-18(10)16(19)12-8-13(17)15-14(9-12)20-5-3-6-21-15/h8-11H,3-7H2,1-2H3
InChIKeyOUOOSGALFLEUHS-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.47
Rot. Bonds1

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 75467645) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID75467645
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1C
InChIInChI=1S/C16H20ClNO3S/c1-10-11(2)22-7-4-18(10)16(19)12-8-13(17)15-14(9-12)20-5-3-6-21-15/h8-11H,3-7H2,1-2H3
InChIKeyOUOOSGALFLEUHS-UHFFFAOYSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 94486869
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107035978
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95607935
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674469
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 75467645) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone is CC1SCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1C.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is OUOOSGALFLEUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-10-11(2)22-7-4-18(10)16(19)12-8-13(17)15-14(9-12)20-5-3-6-21-15/h8-11H,3-7H2,1-2H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 341.86 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 75467645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).