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

C21H26N2O4 — CID 171152808

IUPAC11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2
InChIInChI=1S/C21H26N2O4/c24-20-4-1-3-17-16-9-14(12-23(17)20)11-22(13-16)21(25)15-5-6-18-19(10-15)27-8-2-7-26-18/h5-6,10,14,16-17H,1-4,7-9,11-13H2
InChIKeyBKTBCDOLRIUSCP-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.32
Rot. Bonds1

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

11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171152808) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171152808
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2
InChIInChI=1S/C21H26N2O4/c24-20-4-1-3-17-16-9-14(12-23(17)20)11-22(13-16)21(25)15-5-6-18-19(10-15)27-8-2-7-26-18/h5-6,10,14,16-17H,1-4,7-9,11-13H2
InChIKeyBKTBCDOLRIUSCP-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171152808) is 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc2c(c1)OCCCO2)N1CC2CC(C1)C1CCCC(=O)N1C2.
What is the InChIKey of 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BKTBCDOLRIUSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-20-4-1-3-17-16-9-14(12-23(17)20)11-22(13-16)21(25)15-5-6-18-19(10-15)27-8-2-7-26-18/h5-6,10,14,16-17H,1-4,7-9,11-13H2.
What are the key properties of 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 370.45 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171152808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).