(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one

C18H17N3O — CID 167237946

IUPAC(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
SMILESC/C=c1/nc2n(c(=O)/c1=C/C)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C18H17N3O/c1-3-11-14(4-2)20-17-16-13(9-10-21(17)18(11)22)12-7-5-6-8-15(12)19-16/h3-8,19H,9-10H2,1-2H3/b11-3+,14-4+
InChIKeyLXDCNKUIJYBBNU-RGMFKVBISA-N
MW291.35 g/mol
LogP1.55
Rot. Bonds

About (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one

(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one (PubChem CID 167237946) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one.

Molecular Properties

Compound Name(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
PubChem CID167237946
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
SMILESC/C=c1/nc2n(c(=O)/c1=C/C)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C18H17N3O/c1-3-11-14(4-2)20-17-16-13(9-10-21(17)18(11)22)12-7-5-6-8-15(12)19-16/h3-8,19H,9-10H2,1-2H3/b11-3+,14-4+
InChIKeyLXDCNKUIJYBBNU-RGMFKVBISA-N
XLogP1.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one 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

18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 135471595
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155536654
(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
CID 155520886
4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389
6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
CID 71545910
(1S)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
CID 119079938
7-bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20)-hexaen-14-one
CID 135818871
19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
CID 5324480
19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
CID 5320036
3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 13435123

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one?
The IUPAC name of (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one (CID 167237946) is (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one.
What is the SMILES notation for (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one?
The canonical SMILES for (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one is C/C=c1/nc2n(c(=O)/c1=C/C)CCc1c-2[nH]c2ccccc12.
What is the InChIKey of (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one?
The InChIKey is LXDCNKUIJYBBNU-RGMFKVBISA-N. The full InChI is InChI=1S/C18H17N3O/c1-3-11-14(4-2)20-17-16-13(9-10-21(17)18(11)22)12-7-5-6-8-15(12)19-16/h3-8,19H,9-10H2,1-2H3/b11-3+,14-4+.
What are the key properties of (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one?
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one has a molecular weight of 291.35 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one is sourced from PubChem (CID 167237946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).