7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one

C28H28F2N4O4S — CID 139460456

IUPAC7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(SN5CCOCC5)c4)cc3C3CC3CC2=O)c1F
InChIInChI=1S/C28H28F2N4O4S/c1-36-23-11-24(37-2)27(30)28(26(23)29)34-15-18-13-32-22(10-21(18)20-8-16(20)9-25(34)35)17-7-19(14-31-12-17)39-33-3-5-38-6-4-33/h7,10-14,16,20H,3-6,8-9,15H2,1-2H3
InChIKeyJXCQWLYQIKVVEN-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.82
Rot. Bonds6

About 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one

7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one (PubChem CID 139460456) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one.

Molecular Properties

Compound Name7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one
PubChem CID139460456
Molecular FormulaC28H28F2N4O4S
Molecular Weight554.62 g/mol
Exact Mass554.18
IUPAC Name7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(SN5CCOCC5)c4)cc3C3CC3CC2=O)c1F
InChIInChI=1S/C28H28F2N4O4S/c1-36-23-11-24(37-2)27(30)28(26(23)29)34-15-18-13-32-22(10-21(18)20-8-16(20)9-25(34)35)17-7-19(14-31-12-17)39-33-3-5-38-6-4-33/h7,10-14,16,20H,3-6,8-9,15H2,1-2H3
InChIKeyJXCQWLYQIKVVEN-UHFFFAOYSA-N
XLogP4.82
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one?
The IUPAC name of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one (CID 139460456) is 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one.
What is the SMILES notation for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one?
The canonical SMILES for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(SN5CCOCC5)c4)cc3C3CC3CC2=O)c1F.
What is the InChIKey of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one?
The InChIKey is JXCQWLYQIKVVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-36-23-11-24(37-2)27(30)28(26(23)29)34-15-18-13-32-22(10-21(18)20-8-16(20)9-25(34)35)17-7-19(14-31-12-17)39-33-3-5-38-6-4-33/h7,10-14,16,20H,3-6,8-9,15H2,1-2H3.
What are the key properties of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one?
7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one has a molecular weight of 554.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-(5-morpholin-4-ylsulfanyl-3-pyridinyl)-7,11-diazatricyclo[7.4.0.02,4]trideca-1(13),9,11-trien-6-one is sourced from PubChem (CID 139460456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).