11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

C21H18N4O — CID 4908634

IUPAC11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCCc1nc2c(c(=O)c3ccccc3n2CC)c2nc3ccccc3n12
InChIInChI=1S/C21H18N4O/c1-3-17-23-20-18(21-22-14-10-6-8-12-16(14)25(17)21)19(26)13-9-5-7-11-15(13)24(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyAMPFXXRFAGHDDX-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.93
Rot. Bonds2

About 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (PubChem CID 4908634) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
PubChem CID4908634
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCCc1nc2c(c(=O)c3ccccc3n2CC)c2nc3ccccc3n12
InChIInChI=1S/C21H18N4O/c1-3-17-23-20-18(21-22-14-10-6-8-12-16(14)25(17)21)19(26)13-9-5-7-11-15(13)24(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyAMPFXXRFAGHDDX-UHFFFAOYSA-N
XLogP3.93
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one with MolForge

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Related Compounds

14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4911103
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
9-ethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440323
(12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one
CID 12847923
11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4907055
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
CID 102494132
3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
CID 7660271
2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 7677353
17,18,21,22,35,36,39,40-octabromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
CID 89222298
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
19-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 21125027

Frequently Asked Questions

What is the IUPAC name of 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The IUPAC name of 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (CID 4908634) is 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The canonical SMILES for 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is CCc1nc2c(c(=O)c3ccccc3n2CC)c2nc3ccccc3n12.
What is the InChIKey of 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The InChIKey is AMPFXXRFAGHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-3-17-23-20-18(21-22-14-10-6-8-12-16(14)25(17)21)19(26)13-9-5-7-11-15(13)24(20)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one has a molecular weight of 342.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 4908634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).