7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one

C23H23N5O3S — CID 29126728

IUPAC7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
SMILESO=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1CCOc1ccccc1)CCC4
InChIInChI=1S/C23H23N5O3S/c29-23-20-19(25-26-28(23)11-14-31-15-5-2-1-3-6-15)18-16-7-4-8-17(16)21(24-22(18)32-20)27-9-12-30-13-10-27/h1-3,5-6H,4,7-14H2
InChIKeyBQBQXIDIEMNAEN-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.81
Rot. Bonds5

About 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one

7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one (PubChem CID 29126728) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one.

Molecular Properties

Compound Name7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
PubChem CID29126728
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
SMILESO=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1CCOc1ccccc1)CCC4
InChIInChI=1S/C23H23N5O3S/c29-23-20-19(25-26-28(23)11-14-31-15-5-2-1-3-6-15)18-16-7-4-8-17(16)21(24-22(18)32-20)27-9-12-30-13-10-27/h1-3,5-6H,4,7-14H2
InChIKeyBQBQXIDIEMNAEN-UHFFFAOYSA-N
XLogP2.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one?
The IUPAC name of 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one (CID 29126728) is 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one.
What is the SMILES notation for 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one?
The canonical SMILES for 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one is O=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1CCOc1ccccc1)CCC4.
What is the InChIKey of 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one?
The InChIKey is BQBQXIDIEMNAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-23-20-19(25-26-28(23)11-14-31-15-5-2-1-3-6-15)18-16-7-4-8-17(16)21(24-22(18)32-20)27-9-12-30-13-10-27/h1-3,5-6H,4,7-14H2.
What are the key properties of 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one?
7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one has a molecular weight of 449.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-13-(2-phenoxyethyl)-10-thia-8,13,14,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one is sourced from PubChem (CID 29126728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).