3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile

C34H42F2N6O2 — CID 155725585

IUPAC3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile
SMILESCOCC1CCCCN(Cc2cc3c(c(C(C)(F)F)c2)CN(c2cccc(C4(Cc5nn(C)n5C)CC(C#N)C4)c2)C3=O)C1
InChIInChI=1S/C34H42F2N6O2/c1-33(35,36)30-13-24(20-41-11-6-5-8-23(19-41)22-44-4)12-28-29(30)21-42(32(28)43)27-10-7-9-26(14-27)34(15-25(16-34)18-37)17-31-38-40(3)39(31)2/h7,9-10,12-14,23,25H,5-6,8,11,15-17,19-22H2,1-4H3
InChIKeyMEQCCLAPSAPMAP-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.69
Rot. Bonds9

About 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155725585) has the molecular formula C34H42F2N6O2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID155725585
Molecular FormulaC34H42F2N6O2
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile
SMILESCOCC1CCCCN(Cc2cc3c(c(C(C)(F)F)c2)CN(c2cccc(C4(Cc5nn(C)n5C)CC(C#N)C4)c2)C3=O)C1
InChIInChI=1S/C34H42F2N6O2/c1-33(35,36)30-13-24(20-41-11-6-5-8-23(19-41)22-44-4)12-28-29(30)21-42(32(28)43)27-10-7-9-26(14-27)34(15-25(16-34)18-37)17-31-38-40(3)39(31)2/h7,9-10,12-14,23,25H,5-6,8,11,15-17,19-22H2,1-4H3
InChIKeyMEQCCLAPSAPMAP-UHFFFAOYSA-N
XLogP5.69
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile (CID 155725585) is 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile is COCC1CCCCN(Cc2cc3c(c(C(C)(F)F)c2)CN(c2cccc(C4(Cc5nn(C)n5C)CC(C#N)C4)c2)C3=O)C1.
What is the InChIKey of 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is MEQCCLAPSAPMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N6O2/c1-33(35,36)30-13-24(20-41-11-6-5-8-23(19-41)22-44-4)12-28-29(30)21-42(32(28)43)27-10-7-9-26(14-27)34(15-25(16-34)18-37)17-31-38-40(3)39(31)2/h7,9-10,12-14,23,25H,5-6,8,11,15-17,19-22H2,1-4H3.
What are the key properties of 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile?
3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 604.75 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155725585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).