1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one

C19H26ClNO4S — CID 56807836

IUPAC1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)S(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H26ClNO4S/c1-14(19(22)21-7-4-2-3-5-8-21)26(23)13-15-11-16(20)18-17(12-15)24-9-6-10-25-18/h11-12,14H,2-10,13H2,1H3
InChIKeyNYFCWNHFMJFFBI-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.54
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one

1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one (PubChem CID 56807836) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
PubChem CID56807836
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC Name1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)S(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H26ClNO4S/c1-14(19(22)21-7-4-2-3-5-8-21)26(23)13-15-11-16(20)18-17(12-15)24-9-6-10-25-18/h11-12,14H,2-10,13H2,1H3
InChIKeyNYFCWNHFMJFFBI-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
CID 95569960
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one (CID 56807836) is 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one is CC(C(=O)N1CCCCCC1)S(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one?
The InChIKey is NYFCWNHFMJFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-14(19(22)21-7-4-2-3-5-8-21)26(23)13-15-11-16(20)18-17(12-15)24-9-6-10-25-18/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one?
1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one has a molecular weight of 399.94 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one is sourced from PubChem (CID 56807836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).