15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C21H16N2O — CID 122469489

IUPAC15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESCCc1nc2cc(-c3ccccc3)cc3c2n1-c1ccccc1O3
InChIInChI=1S/C21H16N2O/c1-2-20-22-16-12-15(14-8-4-3-5-9-14)13-19-21(16)23(20)17-10-6-7-11-18(17)24-19/h3-13H,2H2,1H3
InChIKeyZLKIEWFPXHPZCY-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.36
Rot. Bonds2

About 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469489) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
PubChem CID122469489
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESCCc1nc2cc(-c3ccccc3)cc3c2n1-c1ccccc1O3
InChIInChI=1S/C21H16N2O/c1-2-20-22-16-12-15(14-8-4-3-5-9-14)13-19-21(16)23(20)17-10-6-7-11-18(17)24-19/h3-13H,2H2,1H3
InChIKeyZLKIEWFPXHPZCY-UHFFFAOYSA-N
XLogP5.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

15-ethyl-11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469500
15-ethyl-4-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469416
11-(benzimidazolo[1,2-c]quinazolin-6-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469501
15-ethyl-10-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469470
15-ethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469378
15-ethyl-5-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469250
5-(4-carbazol-9-ylphenyl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(3,5-diphenylphenyl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 157051138
5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469257
5-(4-carbazol-9-ylphenyl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469254
15-ethyl-10-(3-phenylquinoxalin-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469482
15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469189
15-ethyl-8-phenyl-11-pyridin-4-yl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122493062

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The IUPAC name of 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469489) is 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.
What is the SMILES notation for 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The canonical SMILES for 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is CCc1nc2cc(-c3ccccc3)cc3c2n1-c1ccccc1O3.
What is the InChIKey of 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The InChIKey is ZLKIEWFPXHPZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-2-20-22-16-12-15(14-8-4-3-5-9-14)13-19-21(16)23(20)17-10-6-7-11-18(17)24-19/h3-13H,2H2,1H3.
What are the key properties of 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 312.37 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-11-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).