16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one

C25H30FN3O2S — CID 169174032

IUPAC16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one
SMILESCCSNC1C2Cc3cccc(c3F)-c3ccccc3OCCN(C)C(=O)N2CC12CC2
InChIInChI=1S/C25H30FN3O2S/c1-3-32-27-23-20-15-17-7-6-9-19(22(17)26)18-8-4-5-10-21(18)31-14-13-28(2)24(30)29(20)16-25(23)11-12-25/h4-10,20,23,27H,3,11-16H2,1-2H3
InChIKeyYMCNGSXWNZJVMU-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.57
Rot. Bonds3

About 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one

16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one (PubChem CID 169174032) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one
PubChem CID169174032
Molecular FormulaC25H30FN3O2S
Molecular Weight455.60 g/mol
Exact Mass455.20
IUPAC Name16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one
SMILESCCSNC1C2Cc3cccc(c3F)-c3ccccc3OCCN(C)C(=O)N2CC12CC2
InChIInChI=1S/C25H30FN3O2S/c1-3-32-27-23-20-15-17-7-6-9-19(22(17)26)18-8-4-5-10-21(18)31-14-13-28(2)24(30)29(20)16-25(23)11-12-25/h4-10,20,23,27H,3,11-16H2,1-2H3
InChIKeyYMCNGSXWNZJVMU-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one with MolForge

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Related Compounds

15,23-difluoro-11,16-dimethyl-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-12-one
CID 170199748
1-fluoro-N-(23-fluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)methanesulfonamide
CID 170199965
1-fluoro-N-(11-methyl-12-oxospiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-16-yl)ethanesulfonamide
CID 170200009
2-fluoro-N-[(16S,17S)-11-methyl-12-oxospiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-16-yl]propane-2-sulfonamide
CID 176836377
N-(15,23-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)-1-fluoroethanesulfonamide
CID 169174029
N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1-fluoromethanesulfonamide
CID 169173859
N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide
CID 169296454
1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
CID 176836338
23-fluoro-11,14-dimethylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-16,5'-morpholine]-3',12-dione
CID 174263444
1,1-difluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
CID 170199942
1,1-difluoro-N-(6,15,23-trifluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl)ethanesulfonamide
CID 176836396
(17R)-23-fluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-11-one
CID 169173845

Frequently Asked Questions

What is the IUPAC name of 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one?
The IUPAC name of 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one (CID 169174032) is 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one.
What is the SMILES notation for 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one?
The canonical SMILES for 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one is CCSNC1C2Cc3cccc(c3F)-c3ccccc3OCCN(C)C(=O)N2CC12CC2.
What is the InChIKey of 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one?
The InChIKey is YMCNGSXWNZJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-3-32-27-23-20-15-17-7-6-9-19(22(17)26)18-8-4-5-10-21(18)31-14-13-28(2)24(30)29(20)16-25(23)11-12-25/h4-10,20,23,27H,3,11-16H2,1-2H3.
What are the key properties of 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one?
16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one has a molecular weight of 455.60 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one is sourced from PubChem (CID 169174032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).