7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol

C64H49F11N4O6S2 — CID 173138971

IUPAC7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCN1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCSc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.O=C1CSc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2N1.OC1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C17H15F3O.C16H13F3N2O.C16H12F3NOS.C15H9F2NO3S/c18-17(19,20)15-6-3-11(4-7-15)12-1-2-14-10-16(21)8-5-13(14)9-12;1-21-9-12-8-11(4-7-14(12)20-15(21)22)10-2-5-13(6-3-10)16(17,18)19;17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)22-8-7-15(21)20-13;16-15(17)20-11-4-2-8(5-12(11)21-15)9-1-3-10-13(6-9)22-7-14(19)18-10/h1-4,6-7,9,16,21H,5,8,10H2;2-8H,9H2,1H3,(H,20,22);1-6,9H,7-8H2,(H,20,21);1-6H,7H2,(H,18,19)
InChIKeyRYCAZXRKCTZCOX-UHFFFAOYSA-N
MW1243.23 g/mol
LogP17.10
Rot. Bonds4

About 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol

7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 173138971) has the molecular formula C64H49F11N4O6S2 and a molecular weight of 1243.23 g/mol. Its IUPAC name is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID173138971
Molecular FormulaC64H49F11N4O6S2
Molecular Weight1243.23 g/mol
Exact Mass1242.29
IUPAC Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCN1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCSc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.O=C1CSc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2N1.OC1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C17H15F3O.C16H13F3N2O.C16H12F3NOS.C15H9F2NO3S/c18-17(19,20)15-6-3-11(4-7-15)12-1-2-14-10-16(21)8-5-13(14)9-12;1-21-9-12-8-11(4-7-14(12)20-15(21)22)10-2-5-13(6-3-10)16(17,18)19;17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)22-8-7-15(21)20-13;16-15(17)20-11-4-2-8(5-12(11)21-15)9-1-3-10-13(6-9)22-7-14(19)18-10/h1-4,6-7,9,16,21H,5,8,10H2;2-8H,9H2,1H3,(H,20,22);1-6,9H,7-8H2,(H,20,21);1-6H,7H2,(H,18,19)
InChIKeyRYCAZXRKCTZCOX-UHFFFAOYSA-N
XLogP17.10
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.23
LogP ≤ 517.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 173138971) is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol is CN1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCSc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.O=C1CSc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2N1.OC1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1.
What is the InChIKey of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is RYCAZXRKCTZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O.C16H13F3N2O.C16H12F3NOS.C15H9F2NO3S/c18-17(19,20)15-6-3-11(4-7-15)12-1-2-14-10-16(21)8-5-13(14)9-12;1-21-9-12-8-11(4-7-14(12)20-15(21)22)10-2-5-13(6-3-10)16(17,18)19;17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)22-8-7-15(21)20-13;16-15(17)20-11-4-2-8(5-12(11)21-15)9-1-3-10-13(6-9)22-7-14(19)18-10/h1-4,6-7,9,16,21H,5,8,10H2;2-8H,9H2,1H3,(H,20,22);1-6,9H,7-8H2,(H,20,21);1-6H,7H2,(H,18,19).
What are the key properties of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol?
7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 1243.23 g/mol, XLogP of 17.10, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzothiazin-3-one;3-methyl-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one;8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 173138971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).