N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide

C23H35N3O5S — CID 110162470

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide
SMILESCC1(C)CCC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C23H35N3O5S/c1-22(2)7-8-23(17-26(22)32(3,28)29)9-11-25(12-10-23)16-21(27)24-18-5-6-19-20(15-18)31-14-4-13-30-19/h5-6,15H,4,7-14,16-17H2,1-3H3,(H,24,27)
InChIKeyDXBIHBHIXOITPW-UHFFFAOYSA-N
MW465.62 g/mol
LogP2.70
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide (PubChem CID 110162470) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide
PubChem CID110162470
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide
SMILESCC1(C)CCC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C23H35N3O5S/c1-22(2)7-8-23(17-26(22)32(3,28)29)9-11-25(12-10-23)16-21(27)24-18-5-6-19-20(15-18)31-14-4-13-30-19/h5-6,15H,4,7-14,16-17H2,1-3H3,(H,24,27)
InChIKeyDXBIHBHIXOITPW-UHFFFAOYSA-N
XLogP2.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 172892684
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 110162666
N-(4-chlorophenyl)-2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 110077723
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 166605999
2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(4-pyridin-3-yloxyphenyl)acetamide
CID 110077792
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756656
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 15994622

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide (CID 110162470) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide is CC1(C)CCC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(C)(=O)=O.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide?
The InChIKey is DXBIHBHIXOITPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-22(2)7-8-23(17-26(22)32(3,28)29)9-11-25(12-10-23)16-21(27)24-18-5-6-19-20(15-18)31-14-4-13-30-19/h5-6,15H,4,7-14,16-17H2,1-3H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3-dimethyl-2-methylsulfonyl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide is sourced from PubChem (CID 110162470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).