(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine

C19H16F3IN2O3S — CID 51355931

IUPAC(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
SMILESO=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC/C=C/CC12CC2
InChIInChI=1S/C19H16F3IN2O3S/c20-12-9-11(23)3-4-14(12)24-18-16(22)13(21)10-15-17(18)25-29(26,27)19(6-7-19)5-1-2-8-28-15/h1-4,9-10,24-25H,5-8H2/b2-1+
InChIKeyPHTVCTVIMGWHDY-OWOJBTEDSA-N
MW536.31 g/mol
LogP5.07
Rot. Bonds2

About (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine

(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine (PubChem CID 51355931) has the molecular formula C19H16F3IN2O3S and a molecular weight of 536.31 g/mol. Its IUPAC name is (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine.

Molecular Properties

Compound Name(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
PubChem CID51355931
Molecular FormulaC19H16F3IN2O3S
Molecular Weight536.31 g/mol
Exact Mass535.99
IUPAC Name(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
SMILESO=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC/C=C/CC12CC2
InChIInChI=1S/C19H16F3IN2O3S/c20-12-9-11(23)3-4-14(12)24-18-16(22)13(21)10-15-17(18)25-29(26,27)19(6-7-19)5-1-2-8-28-15/h1-4,9-10,24-25H,5-8H2/b2-1+
InChIKeyPHTVCTVIMGWHDY-OWOJBTEDSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.31
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The IUPAC name of (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine (CID 51355931) is (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine.
What is the SMILES notation for (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The canonical SMILES for (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine is O=S1(=O)Nc2c(cc(F)c(F)c2Nc2ccc(I)cc2F)OC/C=C/CC12CC2.
What is the InChIKey of (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The InChIKey is PHTVCTVIMGWHDY-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H16F3IN2O3S/c20-12-9-11(23)3-4-14(12)24-18-16(22)13(21)10-15-17(18)25-29(26,27)19(6-7-19)5-1-2-8-28-15/h1-4,9-10,24-25H,5-8H2/b2-1+.
What are the key properties of (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine has a molecular weight of 536.31 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine is sourced from PubChem (CID 51355931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).