[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate

C28H30FN7O3S — CID 173486061

IUPAC[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(/NC(=O)C(C)(C)C1c2ccc(-c3ccc(C(=O)N(C)C)c(F)c3)nc2Oc2nc(N(C)C)ccc21)S/C=N/[H]
InChIInChI=1S/C28H30FN7O3S/c1-28(2,26(38)34-27(31)40-14-30)22-17-9-11-20(15-7-8-16(19(29)13-15)25(37)36(5)6)32-23(17)39-24-18(22)10-12-21(33-24)35(3)4/h7-14,22,30H,1-6H3,(H2,31,34,38)/b30-14+
InChIKeySKOPOZPYWRGOOM-AMVVHIIESA-N
MW563.66 g/mol
LogP4.71
Rot. Bonds6

About [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate

[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate (PubChem CID 173486061) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
PubChem CID173486061
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(/NC(=O)C(C)(C)C1c2ccc(-c3ccc(C(=O)N(C)C)c(F)c3)nc2Oc2nc(N(C)C)ccc21)S/C=N/[H]
InChIInChI=1S/C28H30FN7O3S/c1-28(2,26(38)34-27(31)40-14-30)22-17-9-11-20(15-7-8-16(19(29)13-15)25(37)36(5)6)32-23(17)39-24-18(22)10-12-21(33-24)35(3)4/h7-14,22,30H,1-6H3,(H2,31,34,38)/b30-14+
InChIKeySKOPOZPYWRGOOM-AMVVHIIESA-N
XLogP4.71
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The IUPAC name of [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate (CID 173486061) is [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate.
What is the SMILES notation for [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The canonical SMILES for [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate is [H]/N=C(/NC(=O)C(C)(C)C1c2ccc(-c3ccc(C(=O)N(C)C)c(F)c3)nc2Oc2nc(N(C)C)ccc21)S/C=N/[H].
What is the InChIKey of [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The InChIKey is SKOPOZPYWRGOOM-AMVVHIIESA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-28(2,26(38)34-27(31)40-14-30)22-17-9-11-20(15-7-8-16(19(29)13-15)25(37)36(5)6)32-23(17)39-24-18(22)10-12-21(33-24)35(3)4/h7-14,22,30H,1-6H3,(H2,31,34,38)/b30-14+.
What are the key properties of [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate has a molecular weight of 563.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate is sourced from PubChem (CID 173486061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).