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

C36H27F5N4O3 — CID 159055666

IUPAC8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCNC4=O)cc1.O=C1NCCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H13F3N2O.C18H14F2N2O2/c19-12-4-2-10(3-5-12)15-16(21)13(20)8-11-9-14-18(24)22-6-1-7-23(14)17(11)15;1-24-12-4-2-10(3-5-12)15-16(20)13(19)8-11-9-14-18(23)21-6-7-22(14)17(11)15/h2-5,8-9H,1,6-7H2,(H,22,24);2-5,8-9H,6-7H2,1H3,(H,21,23)
InChIKeyJXVDCLBWMTYROV-UHFFFAOYSA-N
MW658.63 g/mol
LogP7.20
Rot. Bonds3

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

8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 159055666) has the molecular formula C36H27F5N4O3 and a molecular weight of 658.63 g/mol. Its IUPAC name is 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID159055666
Molecular FormulaC36H27F5N4O3
Molecular Weight658.63 g/mol
Exact Mass658.20
IUPAC Name8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCNC4=O)cc1.O=C1NCCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H13F3N2O.C18H14F2N2O2/c19-12-4-2-10(3-5-12)15-16(21)13(20)8-11-9-14-18(24)22-6-1-7-23(14)17(11)15;1-24-12-4-2-10(3-5-12)15-16(20)13(19)8-11-9-14-18(23)21-6-7-22(14)17(11)15/h2-5,8-9H,1,6-7H2,(H,22,24);2-5,8-9H,6-7H2,1H3,(H,21,23)
InChIKeyJXVDCLBWMTYROV-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 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one with MolForge

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379
6-(4-Methoxy-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one
CID 11162143
2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705079
9-Fluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73334818
7,8-Difluoro-6-(4-methoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73334924
8-Fluoro-6-(4-methoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036587
8-Fluoro-6-(4-methoxy-phenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90680747
6-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-(3-fluoro-4-methoxyphenyl)-9H-carbazole-1-carboxamide
CID 66605760
N-benzyl-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 5578052
N-(2-fluorophenyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 16022903
2-Cyclohexyl-N-[(2-methoxyphenyl)methyl]-3-oxo-1H,2H,3H-pyrrolo[3,4-B]quinoline-9-carboxamide
CID 16026143

Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 159055666) is 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is COc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCNC4=O)cc1.O=C1NCCCn2c1cc1cc(F)c(F)c(-c3ccc(F)cc3)c12.
What is the InChIKey of 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is JXVDCLBWMTYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O.C18H14F2N2O2/c19-12-4-2-10(3-5-12)15-16(21)13(20)8-11-9-14-18(24)22-6-1-7-23(14)17(11)15;1-24-12-4-2-10(3-5-12)15-16(20)13(19)8-11-9-14-18(23)21-6-7-22(14)17(11)15/h2-5,8-9H,1,6-7H2,(H,22,24);2-5,8-9H,6-7H2,1H3,(H,21,23).
What are the key properties of 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[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 8,9-difluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7,8-difluoro-6-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 159055666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).