7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C36H27F5N4O3 — CID 90036372

IUPAC7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1.O=C1NCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C19H16F2N2O2.C17H11F3N2O/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14;18-11-3-1-9(2-4-11)14-15(20)12(19)7-10-8-13-17(23)21-5-6-22(13)16(10)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24);1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZYTABBAXXXMVBE-UHFFFAOYSA-N
MW658.63 g/mol
LogP7.20
Rot. Bonds3

About 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 90036372) has the molecular formula C36H27F5N4O3 and a molecular weight of 658.63 g/mol. Its IUPAC name is 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID90036372
Molecular FormulaC36H27F5N4O3
Molecular Weight658.63 g/mol
Exact Mass658.20
IUPAC Name7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1.O=C1NCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C19H16F2N2O2.C17H11F3N2O/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14;18-11-3-1-9(2-4-11)14-15(20)12(19)7-10-8-13-17(23)21-5-6-22(13)16(10)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24);1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZYTABBAXXXMVBE-UHFFFAOYSA-N
XLogP7.20
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.63
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 90036372) is 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is COc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1.O=C1NCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12.
What is the InChIKey of 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is ZYTABBAXXXMVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2.C17H11F3N2O/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14;18-11-3-1-9(2-4-11)14-15(20)12(19)7-10-8-13-17(23)21-5-6-22(13)16(10)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24);1-4,7-8H,5-6H2,(H,21,23).
What are the key properties of 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 658.63 g/mol, XLogP of 7.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-(4-fluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 90036372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).