1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C43H42ClFN6O4 — CID 166996956

IUPAC1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(/C=N/c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1)c1ccc(C2(C#N)CC2)c(Cl)c1

InChIInChI=1S/C43H42ClFN6O4/c1-24-4-9-29(40-25(2)49-55-26(40)3)17-38(24)50(31-10-11-33(34(44)18-31)43(23-46)14-15-43)21-28-7-5-27(6-8-28)20-47-36-16-30-22-51(42(54)32(30)19-35(36)45)37-12-13-39(52)48-41(37)53/h4,9-11,16-20,27-28,37H,5-8,12-15,21-22H2,1-3H3,(H,48,52,53)/b47-20+

InChIKeyHVSVOKOWAMGTAF-GPSHZAQJSA-N

MW761.30 g/mol

LogP8.72

Rot. Bonds9

About 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 166996956) has the molecular formula C43H42ClFN6O4 and a molecular weight of 761.30 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name	1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID	166996956
Molecular Formula	C43H42ClFN6O4
Molecular Weight	761.30 g/mol
Exact Mass	760.29
IUPAC Name	1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILES	Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(/C=N/c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1)c1ccc(C2(C#N)CC2)c(Cl)c1
InChI	InChI=1S/C43H42ClFN6O4/c1-24-4-9-29(40-25(2)49-55-26(40)3)17-38(24)50(31-10-11-33(34(44)18-31)43(23-46)14-15-43)21-28-7-5-27(6-8-28)20-47-36-16-30-22-51(42(54)32(30)19-35(36)45)37-12-13-39(52)48-41(37)53/h4,9-11,16-20,27-28,37H,5-8,12-15,21-22H2,1-3H3,(H,48,52,53)/b47-20+
InChIKey	HVSVOKOWAMGTAF-GPSHZAQJSA-N
XLogP	8.72
TPSA	131.90 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.30
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 166996956) is 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(/C=N/c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1)c1ccc(C2(C#N)CC2)c(Cl)c1.

What is the InChIKey of 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is HVSVOKOWAMGTAF-GPSHZAQJSA-N. The full InChI is InChI=1S/C43H42ClFN6O4/c1-24-4-9-29(40-25(2)49-55-26(40)3)17-38(24)50(31-10-11-33(34(44)18-31)43(23-46)14-15-43)21-28-7-5-27(6-8-28)20-47-36-16-30-22-51(42(54)32(30)19-35(36)45)37-12-13-39(52)48-41(37)53/h4,9-11,16-20,27-28,37H,5-8,12-15,21-22H2,1-3H3,(H,48,52,53)/b47-20+.

What are the key properties of 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 761.30 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]iminomethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166996956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).