7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene

C23H30N4O — CID 177390033

IUPAC7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene
SMILESCCCCCCc1cc2cc3cc(CCCCCC)n4nnnc4c3cc2o1
InChIInChI=1S/C23H30N4O/c1-3-5-7-9-11-19-14-17-13-18-15-20(12-10-8-6-4-2)28-22(18)16-21(17)23-24-25-26-27(19)23/h13-16H,3-12H2,1-2H3
InChIKeyHCKGVXIHFNOLHH-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.27
Rot. Bonds10

About 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene

7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene (PubChem CID 177390033) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene.

Molecular Properties

Compound Name7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene
PubChem CID177390033
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene
SMILESCCCCCCc1cc2cc3cc(CCCCCC)n4nnnc4c3cc2o1
InChIInChI=1S/C23H30N4O/c1-3-5-7-9-11-19-14-17-13-18-15-20(12-10-8-6-4-2)28-22(18)16-21(17)23-24-25-26-27(19)23/h13-16H,3-12H2,1-2H3
InChIKeyHCKGVXIHFNOLHH-UHFFFAOYSA-N
XLogP6.27
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene 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

6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
2-decyl-1-benzofuran
CID 15365265
6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58410855
2,6-dibutyl-3-prop-2-enylfuro[2,3-f][1]benzofuran
CID 23727510
7,16-dipentyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651498
2,3,5-triheptylfuran
CID 165157097
3-(2-decyl-1-benzofuran-5-yl)phenol
CID 102136549
2-butyl-5-nitroso-1-benzofuran
CID 91555766
2-butyl-6-oxidofuro[2,3-c]pyridin-6-ium
CID 73294129
2-heptylchromene-4-thione
CID 154713564
7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
5-heptyl-3-methyl-1,2-oxazole
CID 57223532

Frequently Asked Questions

What is the IUPAC name of 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene?
The IUPAC name of 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene (CID 177390033) is 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene.
What is the SMILES notation for 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene?
The canonical SMILES for 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene is CCCCCCc1cc2cc3cc(CCCCCC)n4nnnc4c3cc2o1.
What is the InChIKey of 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene?
The InChIKey is HCKGVXIHFNOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-5-7-9-11-19-14-17-13-18-15-20(12-10-8-6-4-2)28-22(18)16-21(17)23-24-25-26-27(19)23/h13-16H,3-12H2,1-2H3.
What are the key properties of 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene?
7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene has a molecular weight of 378.52 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene is sourced from PubChem (CID 177390033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).