4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine

C19H18N4O3S — CID 101494794

IUPAC4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2c3c(nc4nc(N5CCOCC5)sc24)CCC3)cc1
InChIInChI=1S/C19H18N4O3S/c24-23(25)13-6-4-12(5-7-13)16-14-2-1-3-15(14)20-18-17(16)27-19(21-18)22-8-10-26-11-9-22/h4-7H,1-3,8-11H2
InChIKeyFUINBRSYAATRLQ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.59
Rot. Bonds3

About 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine

4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine (PubChem CID 101494794) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine.

Molecular Properties

Compound Name4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine
PubChem CID101494794
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2c3c(nc4nc(N5CCOCC5)sc24)CCC3)cc1
InChIInChI=1S/C19H18N4O3S/c24-23(25)13-6-4-12(5-7-13)16-14-2-1-3-15(14)20-18-17(16)27-19(21-18)22-8-10-26-11-9-22/h4-7H,1-3,8-11H2
InChIKeyFUINBRSYAATRLQ-UHFFFAOYSA-N
XLogP3.59
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine?
The IUPAC name of 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine (CID 101494794) is 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine.
What is the SMILES notation for 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine?
The canonical SMILES for 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine is O=[N+]([O-])c1ccc(-c2c3c(nc4nc(N5CCOCC5)sc24)CCC3)cc1.
What is the InChIKey of 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine?
The InChIKey is FUINBRSYAATRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-23(25)13-6-4-12(5-7-13)16-14-2-1-3-15(14)20-18-17(16)27-19(21-18)22-8-10-26-11-9-22/h4-7H,1-3,8-11H2.
What are the key properties of 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine?
4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine has a molecular weight of 382.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl]morpholine is sourced from PubChem (CID 101494794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).