6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H39F5N4O2 — CID 139360191

IUPAC6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CNCN(C)C(CC2(c3cccc(N4Cc5c(cc([C@H](C)N6CCC(F)(F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1
InChIInChI=1S/C32H39F5N4O2/c1-20-9-25(39(3)19-38-14-20)13-30(17-43-18-30)23-5-4-6-24(12-23)41-15-27-26(29(41)42)10-22(11-28(27)32(35,36)37)21(2)40-8-7-31(33,34)16-40/h4-6,10-12,20-21,25,38H,7-9,13-19H2,1-3H3/t20?,21-,25?/m0/s1
InChIKeyZXPRUBNIXIQQLQ-JQJXBVGUSA-N
MW606.68 g/mol
LogP5.81
Rot. Bonds6

About 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360191) has the molecular formula C32H39F5N4O2 and a molecular weight of 606.68 g/mol. Its IUPAC name is 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360191
Molecular FormulaC32H39F5N4O2
Molecular Weight606.68 g/mol
Exact Mass606.30
IUPAC Name6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CNCN(C)C(CC2(c3cccc(N4Cc5c(cc([C@H](C)N6CCC(F)(F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1
InChIInChI=1S/C32H39F5N4O2/c1-20-9-25(39(3)19-38-14-20)13-30(17-43-18-30)23-5-4-6-24(12-23)41-15-27-26(29(41)42)10-22(11-28(27)32(35,36)37)21(2)40-8-7-31(33,34)16-40/h4-6,10-12,20-21,25,38H,7-9,13-19H2,1-3H3/t20?,21-,25?/m0/s1
InChIKeyZXPRUBNIXIQQLQ-JQJXBVGUSA-N
XLogP5.81
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360191) is 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CNCN(C)C(CC2(c3cccc(N4Cc5c(cc([C@H](C)N6CCC(F)(F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1.
What is the InChIKey of 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZXPRUBNIXIQQLQ-JQJXBVGUSA-N. The full InChI is InChI=1S/C32H39F5N4O2/c1-20-9-25(39(3)19-38-14-20)13-30(17-43-18-30)23-5-4-6-24(12-23)41-15-27-26(29(41)42)10-22(11-28(27)32(35,36)37)21(2)40-8-7-31(33,34)16-40/h4-6,10-12,20-21,25,38H,7-9,13-19H2,1-3H3/t20?,21-,25?/m0/s1.
What are the key properties of 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 606.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).