1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

C16H8N4O — CID 11492776

IUPAC1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2nccnc2c2nccc3c4ccccc4n1c32
InChIInChI=1S/C16H8N4O/c21-16-14-12(18-7-8-19-14)13-15-10(5-6-17-13)9-3-1-2-4-11(9)20(15)16/h1-8H
InChIKeyIBQHMWYATBDGQZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.38
Rot. Bonds

About 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 11492776) has the molecular formula C16H8N4O and a molecular weight of 272.27 g/mol. Its IUPAC name is 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID11492776
Molecular FormulaC16H8N4O
Molecular Weight272.27 g/mol
Exact Mass272.07
IUPAC Name1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2nccnc2c2nccc3c4ccccc4n1c32
InChIInChI=1S/C16H8N4O/c21-16-14-12(18-7-8-19-14)13-15-10(5-6-17-13)9-3-1-2-4-11(9)20(15)16/h1-8H
InChIKeyIBQHMWYATBDGQZ-UHFFFAOYSA-N
XLogP2.38
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Related Compounds

3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 638215
(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 77106570
2-methyl-3-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
CID 132557413
1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one
CID 71500081
5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016389
4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 134505202
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
8,10,13,15-tetrazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 163440225
5-[3,5-bis(3-phenylphenyl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;ethane;5-phenyl-1,16-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
CID 142296912
5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016654
propan-2-yl 2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]acetate
CID 8016726
2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 176764988

Frequently Asked Questions

What is the IUPAC name of 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (CID 11492776) is 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2nccnc2c2nccc3c4ccccc4n1c32.
What is the InChIKey of 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is IBQHMWYATBDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O/c21-16-14-12(18-7-8-19-14)13-15-10(5-6-17-13)9-3-1-2-4-11(9)20(15)16/h1-8H.
What are the key properties of 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 272.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 11492776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).