4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene

C13H14N2O2 — CID 82495080

IUPAC4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
SMILESc1c2c(cc3c4c([nH]c13)CNCC4)OCCO2
InChIInChI=1S/C13H14N2O2/c1-2-14-7-11-8(1)9-5-12-13(6-10(9)15-11)17-4-3-16-12/h5-6,14-15H,1-4,7H2
InChIKeyKNEXCNKQVSPPEK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds

About 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene

4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene (PubChem CID 82495080) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene.

Molecular Properties

Compound Name4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
PubChem CID82495080
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
SMILESc1c2c(cc3c4c([nH]c13)CNCC4)OCCO2
InChIInChI=1S/C13H14N2O2/c1-2-14-7-11-8(1)9-5-12-13(6-10(9)15-11)17-4-3-16-12/h5-6,14-15H,1-4,7H2
InChIKeyKNEXCNKQVSPPEK-UHFFFAOYSA-N
XLogP1.58
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene 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

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 19807228
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59436669
7,8-dimethyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole
CID 82491733
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
1-(7-methyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)propan-2-one
CID 82497834
3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 57331406
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 72917543
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2433964
1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione
CID 2775269
3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride
CID 75366040
ethyl 8-chloro-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 12823093

Frequently Asked Questions

What is the IUPAC name of 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene?
The IUPAC name of 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene (CID 82495080) is 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene.
What is the SMILES notation for 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene?
The canonical SMILES for 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene is c1c2c(cc3c4c([nH]c13)CNCC4)OCCO2.
What is the InChIKey of 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene?
The InChIKey is KNEXCNKQVSPPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-14-7-11-8(1)9-5-12-13(6-10(9)15-11)17-4-3-16-12/h5-6,14-15H,1-4,7H2.
What are the key properties of 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene?
4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene has a molecular weight of 230.27 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene is sourced from PubChem (CID 82495080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).