4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine

C22H22FN3O4S — CID 123345031

IUPAC4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine
SMILESC=S(N)(=O)c1ccc2c(c1)-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1OCCO2
InChIInChI=1S/C22H22FN3O4S/c1-13-17-10-15(23)3-5-19(17)28-7-8-29-20-6-4-16(31(2,25)27)11-18(20)14-9-21(30-13)22(24)26-12-14/h3-6,9-13H,2,7-8H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyXQOGCTBFFAJWTF-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.33
Rot. Bonds1

About 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine

4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine (PubChem CID 123345031) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine.

Molecular Properties

Compound Name4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine
PubChem CID123345031
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine
SMILESC=S(N)(=O)c1ccc2c(c1)-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1OCCO2
InChIInChI=1S/C22H22FN3O4S/c1-13-17-10-15(23)3-5-19(17)28-7-8-29-20-6-4-16(31(2,25)27)11-18(20)14-9-21(30-13)22(24)26-12-14/h3-6,9-13H,2,7-8H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyXQOGCTBFFAJWTF-UHFFFAOYSA-N
XLogP3.33
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine?
The IUPAC name of 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine (CID 123345031) is 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine.
What is the SMILES notation for 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine?
The canonical SMILES for 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine is C=S(N)(=O)c1ccc2c(c1)-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1OCCO2.
What is the InChIKey of 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine?
The InChIKey is XQOGCTBFFAJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-13-17-10-15(23)3-5-19(17)28-7-8-29-20-6-4-16(31(2,25)27)11-18(20)14-9-21(30-13)22(24)26-12-14/h3-6,9-13H,2,7-8H2,1H3,(H2,24,26)(H2,25,27).
What are the key properties of 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine?
4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine has a molecular weight of 443.50 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine is sourced from PubChem (CID 123345031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).