8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C23H23N5O4S — CID 118485654

IUPAC8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CCOC2)CC4)cc1
InChIInChI=1S/C23H23N5O4S/c1-31-16-4-2-14(3-5-16)10-27-22-19(20-24-13-25-28(20)23(27)30)17-6-8-26(11-18(17)33-22)21(29)15-7-9-32-12-15/h2-5,13,15H,6-12H2,1H3
InChIKeyMOXYYGKEQAGQLQ-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.08
Rot. Bonds4

About 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 118485654) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID118485654
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CCOC2)CC4)cc1
InChIInChI=1S/C23H23N5O4S/c1-31-16-4-2-14(3-5-16)10-27-22-19(20-24-13-25-28(20)23(27)30)17-6-8-26(11-18(17)33-22)21(29)15-7-9-32-12-15/h2-5,13,15H,6-12H2,1H3
InChIKeyMOXYYGKEQAGQLQ-UHFFFAOYSA-N
XLogP2.08
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 118485654) is 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CCOC2)CC4)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is MOXYYGKEQAGQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-31-16-4-2-14(3-5-16)10-27-22-19(20-24-13-25-28(20)23(27)30)17-6-8-26(11-18(17)33-22)21(29)15-7-9-32-12-15/h2-5,13,15H,6-12H2,1H3.
What are the key properties of 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 465.54 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 118485654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).