(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C18H22N2O6S — CID 154816288

IUPAC(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C1C[C@H]2N(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC[C@]23OCCCN13
InChIInChI=1S/C18H22N2O6S/c21-17-12-16-18(19(17)6-1-10-26-18)5-7-20(16)27(22,23)13-3-4-14-15(11-13)25-9-2-8-24-14/h3-4,11,16H,1-2,5-10,12H2/t16-,18+/m1/s1
InChIKeyHXLRQCGLNFIHJZ-AEFFLSMTSA-N
MW394.45 g/mol
LogP0.96
Rot. Bonds2

About (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154816288) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154816288
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C1C[C@H]2N(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC[C@]23OCCCN13
InChIInChI=1S/C18H22N2O6S/c21-17-12-16-18(19(17)6-1-10-26-18)5-7-20(16)27(22,23)13-3-4-14-15(11-13)25-9-2-8-24-14/h3-4,11,16H,1-2,5-10,12H2/t16-,18+/m1/s1
InChIKeyHXLRQCGLNFIHJZ-AEFFLSMTSA-N
XLogP0.96
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155503192
(1S,5R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817174
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
CID 122331860
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
CID 110200183
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154816288) is (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C1C[C@H]2N(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC[C@]23OCCCN13.
What is the InChIKey of (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is HXLRQCGLNFIHJZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22N2O6S/c21-17-12-16-18(19(17)6-1-10-26-18)5-7-20(16)27(22,23)13-3-4-14-15(11-13)25-9-2-8-24-14/h3-4,11,16H,1-2,5-10,12H2/t16-,18+/m1/s1.
What are the key properties of (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 394.45 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154816288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).