(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine

C23H27F3N2OS — CID 169173979

IUPAC(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine
SMILESC=C1CCOc2ccccc2-c2cc(F)cc(c2F)C[C@H]2CCCCN12.NSCF
InChIInChI=1S/C22H23F2NO.CH4FNS/c1-15-9-11-26-21-8-3-2-7-19(21)20-14-17(23)12-16(22(20)24)13-18-6-4-5-10-25(15)18;2-1-4-3/h2-3,7-8,12,14,18H,1,4-6,9-11,13H2;1,3H2/t18-;/m1./s1
InChIKeyKYIULHSKODJYKY-GMUIIQOCSA-N
MW436.54 g/mol
LogP5.85
Rot. Bonds1

About (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine

(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine (PubChem CID 169173979) has the molecular formula C23H27F3N2OS and a molecular weight of 436.54 g/mol. Its IUPAC name is (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine.

Molecular Properties

Compound Name(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine
PubChem CID169173979
Molecular FormulaC23H27F3N2OS
Molecular Weight436.54 g/mol
Exact Mass436.18
IUPAC Name(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine
SMILESC=C1CCOc2ccccc2-c2cc(F)cc(c2F)C[C@H]2CCCCN12.NSCF
InChIInChI=1S/C22H23F2NO.CH4FNS/c1-15-9-11-26-21-8-3-2-7-19(21)20-14-17(23)12-16(22(20)24)13-18-6-4-5-10-25(15)18;2-1-4-3/h2-3,7-8,12,14,18H,1,4-6,9-11,13H2;1,3H2/t18-;/m1./s1
InChIKeyKYIULHSKODJYKY-GMUIIQOCSA-N
XLogP5.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine with MolForge

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Related Compounds

(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
N-[(16S,17S)-21,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1-fluoromethanesulfonamide
CID 169296653
9-fluoro-6-methylidene-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine
CID 102002918
1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 2752792
3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
CID 69056457
(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
CID 175657973
fluoromethylsulfonyl-[(16S,17S)-22-fluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-methylideneazanium
CID 170293388
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
1-fluoro-N-[(16S,17S)-22-fluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide
CID 169296596
4-methylidene-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepine
CID 123590457
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopentanamine
CID 55160032
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
CID 107521114

Frequently Asked Questions

What is the IUPAC name of (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine?
The IUPAC name of (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine (CID 169173979) is (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine.
What is the SMILES notation for (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine?
The canonical SMILES for (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine is C=C1CCOc2ccccc2-c2cc(F)cc(c2F)C[C@H]2CCCCN12.NSCF.
What is the InChIKey of (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine?
The InChIKey is KYIULHSKODJYKY-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H23F2NO.CH4FNS/c1-15-9-11-26-21-8-3-2-7-19(21)20-14-17(23)12-16(22(20)24)13-18-6-4-5-10-25(15)18;2-1-4-3/h2-3,7-8,12,14,18H,1,4-6,9-11,13H2;1,3H2/t18-;/m1./s1.
What are the key properties of (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine?
(17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine has a molecular weight of 436.54 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-21,23-difluoro-11-methylidene-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaene;S-(fluoromethyl)thiohydroxylamine is sourced from PubChem (CID 169173979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).