1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol

C16H23F3N4O3S — CID 146531072

IUPAC1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol
SMILESCN1C[C@@](C)(c2cc(NC(O)C(F)F)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C16H23F3N4O3S/c1-15(2)14(20)22-16(3,8-23(4)27(15,25)26)10-7-9(5-6-11(10)17)21-13(24)12(18)19/h5-7,12-13,21,24H,8H2,1-4H3,(H2,20,22)/t13?,16-/m0/s1
InChIKeyFGPYJOUQMCVFDS-VYIIXAMBSA-N
MW408.45 g/mol
LogP1.45
Rot. Bonds4

About 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol

1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol (PubChem CID 146531072) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol
PubChem CID146531072
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol
SMILESCN1C[C@@](C)(c2cc(NC(O)C(F)F)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C16H23F3N4O3S/c1-15(2)14(20)22-16(3,8-23(4)27(15,25)26)10-7-9(5-6-11(10)17)21-13(24)12(18)19/h5-7,12-13,21,24H,8H2,1-4H3,(H2,20,22)/t13?,16-/m0/s1
InChIKeyFGPYJOUQMCVFDS-VYIIXAMBSA-N
XLogP1.45
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol?
The IUPAC name of 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol (CID 146531072) is 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol.
What is the SMILES notation for 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol?
The canonical SMILES for 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol is CN1C[C@@](C)(c2cc(NC(O)C(F)F)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol?
The InChIKey is FGPYJOUQMCVFDS-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-15(2)14(20)22-16(3,8-23(4)27(15,25)26)10-7-9(5-6-11(10)17)21-13(24)12(18)19/h5-7,12-13,21,24H,8H2,1-4H3,(H2,20,22)/t13?,16-/m0/s1.
What are the key properties of 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol?
1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol has a molecular weight of 408.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol is sourced from PubChem (CID 146531072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).