7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide

C24H15Cl2F2N3O4 — CID 134106021

IUPAC7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1COC2(c3ccc(Cl)cc3)Cc3cc(Cl)ccc3C2=N1
InChIInChI=1S/C24H15Cl2F2N3O4/c25-15-3-1-14(2-4-15)23-11-13-9-16(26)5-7-18(13)21(23)30-31(12-33-23)22(32)29-17-6-8-19-20(10-17)35-24(27,28)34-19/h1-10H,11-12H2,(H,29,32)
InChIKeyFAGRTAGIVDEUES-UHFFFAOYSA-N
MW518.30 g/mol
LogP5.99
Rot. Bonds2

About 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide

7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide (PubChem CID 134106021) has the molecular formula C24H15Cl2F2N3O4 and a molecular weight of 518.30 g/mol. Its IUPAC name is 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide
PubChem CID134106021
Molecular FormulaC24H15Cl2F2N3O4
Molecular Weight518.30 g/mol
Exact Mass517.04
IUPAC Name7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1COC2(c3ccc(Cl)cc3)Cc3cc(Cl)ccc3C2=N1
InChIInChI=1S/C24H15Cl2F2N3O4/c25-15-3-1-14(2-4-15)23-11-13-9-16(26)5-7-18(13)21(23)30-31(12-33-23)22(32)29-17-6-8-19-20(10-17)35-24(27,28)34-19/h1-10H,11-12H2,(H,29,32)
InChIKeyFAGRTAGIVDEUES-UHFFFAOYSA-N
XLogP5.99
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.30
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide?
The IUPAC name of 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide (CID 134106021) is 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide.
What is the SMILES notation for 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide?
The canonical SMILES for 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1COC2(c3ccc(Cl)cc3)Cc3cc(Cl)ccc3C2=N1.
What is the InChIKey of 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide?
The InChIKey is FAGRTAGIVDEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F2N3O4/c25-15-3-1-14(2-4-15)23-11-13-9-16(26)5-7-18(13)21(23)30-31(12-33-23)22(32)29-17-6-8-19-20(10-17)35-24(27,28)34-19/h1-10H,11-12H2,(H,29,32).
What are the key properties of 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide?
7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide has a molecular weight of 518.30 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4a-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-2-carboxamide is sourced from PubChem (CID 134106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).