6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one

C22H16N2O — CID 91609781

IUPAC6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one
SMILESCC=c1cccc2c1c(C)nc1c3cccc4cccc(c(=O)n21)c43
InChIInChI=1S/C22H16N2O/c1-3-14-7-6-12-18-19(14)13(2)23-21-16-10-4-8-15-9-5-11-17(20(15)16)22(25)24(18)21/h3-12H,1-2H3
InChIKeyIXGDOXHYNLQDIA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.98
Rot. Bonds

About 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one

6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one (PubChem CID 91609781) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one.

Molecular Properties

Compound Name6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one
PubChem CID91609781
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one
SMILESCC=c1cccc2c1c(C)nc1c3cccc4cccc(c(=O)n21)c43
InChIInChI=1S/C22H16N2O/c1-3-14-7-6-12-18-19(14)13(2)23-21-16-10-4-8-15-9-5-11-17(20(15)16)22(25)24(18)21/h3-12H,1-2H3
InChIKeyIXGDOXHYNLQDIA-UHFFFAOYSA-N
XLogP3.98
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one with MolForge

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Related Compounds

(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
CID 155401312
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786
7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 160610388
16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
CID 70837075
(8Z)-8-ethylidene-10-methyl-19-methylidene-21-[(Z)-prop-1-enyl]-3,11,18,26-tetrazaoctacyclo[14.14.2.02,11.04,9.013,31.017,26.020,25.028,32]dotriaconta-1(30),2,4,6,9,13(31),14,16(32),17,20,22,24,28-tridecaene-12,27-dione
CID 155364841
3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
CID 21019087
13-ethyl-12-[(Z)-prop-1-enyl]-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
CID 134300418
9-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 140586831
6,7-dimethoxy-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 130292846
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;ethane;ethene;1-methyl-2-methylsulfanylbenzene
CID 90857914
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
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766

Frequently Asked Questions

What is the IUPAC name of 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one?
The IUPAC name of 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one (CID 91609781) is 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one.
What is the SMILES notation for 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one?
The canonical SMILES for 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one is CC=c1cccc2c1c(C)nc1c3cccc4cccc(c(=O)n21)c43.
What is the InChIKey of 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one?
The InChIKey is IXGDOXHYNLQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-3-14-7-6-12-18-19(14)13(2)23-21-16-10-4-8-15-9-5-11-17(20(15)16)22(25)24(18)21/h3-12H,1-2H3.
What are the key properties of 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one?
6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one has a molecular weight of 324.38 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylidene-4-methyl-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,7,9,13,15,17(21),18-nonaen-12-one is sourced from PubChem (CID 91609781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).