1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C41H42FN5O5 — CID 166996915

IUPAC1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2cc3c(cc2F)CN(C(C=O)CCC=O)C3=O)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H42FN5O5/c1-26-7-8-29(39-27(2)44-52-28(39)3)19-37(26)46(32-11-9-31(10-12-32)41(25-43)13-14-41)15-5-17-51-34-22-45(23-34)38-20-35-30(18-36(38)42)21-47(40(35)50)33(24-49)6-4-16-48/h7-12,16,18-20,24,33-34H,4-6,13-15,17,21-23H2,1-3H3
InChIKeyLLQVAUSYRGGFQV-UHFFFAOYSA-N
MW703.82 g/mol
LogP6.90
Rot. Bonds15

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 166996915) has the molecular formula C41H42FN5O5 and a molecular weight of 703.82 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID166996915
Molecular FormulaC41H42FN5O5
Molecular Weight703.82 g/mol
Exact Mass703.32
IUPAC Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2cc3c(cc2F)CN(C(C=O)CCC=O)C3=O)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C41H42FN5O5/c1-26-7-8-29(39-27(2)44-52-28(39)3)19-37(26)46(32-11-9-31(10-12-32)41(25-43)13-14-41)15-5-17-51-34-22-45(23-34)38-20-35-30(18-36(38)42)21-47(40(35)50)33(24-49)6-4-16-48/h7-12,16,18-20,24,33-34H,4-6,13-15,17,21-23H2,1-3H3
InChIKeyLLQVAUSYRGGFQV-UHFFFAOYSA-N
XLogP6.90
TPSA119.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 166996915) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCCOC1CN(c2cc3c(cc2F)CN(C(C=O)CCC=O)C3=O)C1)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is LLQVAUSYRGGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O5/c1-26-7-8-29(39-27(2)44-52-28(39)3)19-37(26)46(32-11-9-31(10-12-32)41(25-43)13-14-41)15-5-17-51-34-22-45(23-34)38-20-35-30(18-36(38)42)21-47(40(35)50)33(24-49)6-4-16-48/h7-12,16,18-20,24,33-34H,4-6,13-15,17,21-23H2,1-3H3.
What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 703.82 g/mol, XLogP of 6.90, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(1,5-dioxopentan-2-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]azetidin-3-yl]oxypropyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166996915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).