N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide

C22H24FN3O2S — CID 71580883

IUPACN,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccc(OC)nc1n2CCF
InChIInChI=1S/C22H24FN3O2S/c1-4-25(5-2)22(27)20-18-15-10-11-17(28-3)24-21(15)26(13-12-23)19(18)14-8-6-7-9-16(14)29-20/h6-11,20H,4-5,12-13H2,1-3H3
InChIKeyVWTHBIPGVBNKLU-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.70
Rot. Bonds6

About N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide

N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide (PubChem CID 71580883) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide
PubChem CID71580883
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccc(OC)nc1n2CCF
InChIInChI=1S/C22H24FN3O2S/c1-4-25(5-2)22(27)20-18-15-10-11-17(28-3)24-21(15)26(13-12-23)19(18)14-8-6-7-9-16(14)29-20/h6-11,20H,4-5,12-13H2,1-3H3
InChIKeyVWTHBIPGVBNKLU-UHFFFAOYSA-N
XLogP4.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide?
The IUPAC name of N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide (CID 71580883) is N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide.
What is the SMILES notation for N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide?
The canonical SMILES for N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide is CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccc(OC)nc1n2CCF.
What is the InChIKey of N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide?
The InChIKey is VWTHBIPGVBNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-4-25(5-2)22(27)20-18-15-10-11-17(28-3)24-21(15)26(13-12-23)19(18)14-8-6-7-9-16(14)29-20/h6-11,20H,4-5,12-13H2,1-3H3.
What are the key properties of N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide?
N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-17-(2-fluoroethyl)-14-methoxy-8-thia-15,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-9-carboxamide is sourced from PubChem (CID 71580883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).