11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H28N2O4 — CID 171152809

IUPAC11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2
InChIInChI=1S/C22H28N2O4/c25-21-4-1-3-18-17-9-16(13-24(18)21)12-23(14-17)22(26)11-15-5-6-19-20(10-15)28-8-2-7-27-19/h5-6,10,16-18H,1-4,7-9,11-14H2
InChIKeyXLTUGUUSXBMLPB-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.25
Rot. Bonds2

About 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171152809) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171152809
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2
InChIInChI=1S/C22H28N2O4/c25-21-4-1-3-18-17-9-16(13-24(18)21)12-23(14-17)22(26)11-15-5-6-19-20(10-15)28-8-2-7-27-19/h5-6,10,16-18H,1-4,7-9,11-14H2
InChIKeyXLTUGUUSXBMLPB-UHFFFAOYSA-N
XLogP2.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194934
(1S,2R,9R)-11-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428850
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194935
N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 110195417
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125430728
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171152809) is 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(Cc1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2.
What is the InChIKey of 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XLTUGUUSXBMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-21-4-1-3-18-17-9-16(13-24(18)21)12-23(14-17)22(26)11-15-5-6-19-20(10-15)28-8-2-7-27-19/h5-6,10,16-18H,1-4,7-9,11-14H2.
What are the key properties of 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 384.48 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171152809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).