methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate

C30H35F2N3O6 — CID 77285477

IUPACmethyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(ON2CCCC2COCC(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)CC1
InChIInChI=1S/C30H35F2N3O6/c1-18-5-9-21(31)15-26(18)34-30-33-25-12-8-20(27(32)28(25)40-30)14-23(36)17-39-16-22-4-3-13-35(22)41-24-10-6-19(7-11-24)29(37)38-2/h5,8-9,12,15,19,22,24H,3-4,6-7,10-11,13-14,16-17H2,1-2H3,(H,33,34)
InChIKeyGHUPFLPOJPMXDV-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.41
Rot. Bonds11

About methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate

methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate (PubChem CID 77285477) has the molecular formula C30H35F2N3O6 and a molecular weight of 571.62 g/mol. Its IUPAC name is methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate
PubChem CID77285477
Molecular FormulaC30H35F2N3O6
Molecular Weight571.62 g/mol
Exact Mass571.25
IUPAC Namemethyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(ON2CCCC2COCC(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)CC1
InChIInChI=1S/C30H35F2N3O6/c1-18-5-9-21(31)15-26(18)34-30-33-25-12-8-20(27(32)28(25)40-30)14-23(36)17-39-16-22-4-3-13-35(22)41-24-10-6-19(7-11-24)29(37)38-2/h5,8-9,12,15,19,22,24H,3-4,6-7,10-11,13-14,16-17H2,1-2H3,(H,33,34)
InChIKeyGHUPFLPOJPMXDV-UHFFFAOYSA-N
XLogP5.41
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate (CID 77285477) is methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate is COC(=O)C1CCC(ON2CCCC2COCC(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)CC1.
What is the InChIKey of methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate?
The InChIKey is GHUPFLPOJPMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O6/c1-18-5-9-21(31)15-26(18)34-30-33-25-12-8-20(27(32)28(25)40-30)14-23(36)17-39-16-22-4-3-13-35(22)41-24-10-6-19(7-11-24)29(37)38-2/h5,8-9,12,15,19,22,24H,3-4,6-7,10-11,13-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate?
methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate has a molecular weight of 571.62 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxopropoxy]methyl]pyrrolidin-1-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 77285477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).