1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone

C13H13NO3 — CID 10059772

IUPAC1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone
SMILESCC(=O)N1c2ccccc2C23CCCC12OO3
InChIInChI=1S/C13H13NO3/c1-9(15)14-11-6-3-2-5-10(11)12-7-4-8-13(12,14)17-16-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDAEVHWXDKSPGSU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.09
Rot. Bonds

About 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone

1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone (PubChem CID 10059772) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone.

Molecular Properties

Compound Name1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone
PubChem CID10059772
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone
SMILESCC(=O)N1c2ccccc2C23CCCC12OO3
InChIInChI=1S/C13H13NO3/c1-9(15)14-11-6-3-2-5-10(11)12-7-4-8-13(12,14)17-16-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyDAEVHWXDKSPGSU-UHFFFAOYSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 3039209
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CID 102070490
1-(1,1-dichloro-2,2,7b-trimethyl-1aH-cyclopropa[c]quinolin-3-yl)ethanone
CID 3090974
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
CID 177432237
(2S)-1-acetyl-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387372
1-(2-ethoxy-2-methyl-3-methylideneindol-1-yl)ethanone
CID 10900477
1-[4-(1-aminocyclopentyl)-2,3-dihydroindol-1-yl]ethanone
CID 117362996
CID 57409056
CID 57409056
1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 1381894
1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone
CID 117394206

Frequently Asked Questions

What is the IUPAC name of 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone?
The IUPAC name of 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone (CID 10059772) is 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone.
What is the SMILES notation for 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone?
The canonical SMILES for 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone is CC(=O)N1c2ccccc2C23CCCC12OO3.
What is the InChIKey of 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone?
The InChIKey is DAEVHWXDKSPGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)14-11-6-3-2-5-10(11)12-7-4-8-13(12,14)17-16-12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone?
1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone has a molecular weight of 231.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone is sourced from PubChem (CID 10059772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).