methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate

C29H30F2N4O6 — CID 69336169

IUPACmethyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)o1
InChIInChI=1S/C29H30F2N4O6/c1-16-6-8-19(30)14-22(16)34-28-33-21-10-7-18(26(31)27(21)41-28)13-23(36)17(2)39-24-5-4-12-35(24)29-32-15-20(40-29)9-11-25(37)38-3/h6-8,10,14-15,17,24H,4-5,9,11-13H2,1-3H3,(H,33,34)/t17?,24-/m0/s1
InChIKeyGIWATCVCMKUHBG-UCSBTNPJSA-N
MW568.58 g/mol
LogP5.39
Rot. Bonds11

About methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate

methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate (PubChem CID 69336169) has the molecular formula C29H30F2N4O6 and a molecular weight of 568.58 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate
PubChem CID69336169
Molecular FormulaC29H30F2N4O6
Molecular Weight568.58 g/mol
Exact Mass568.21
IUPAC Namemethyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)o1
InChIInChI=1S/C29H30F2N4O6/c1-16-6-8-19(30)14-22(16)34-28-33-21-10-7-18(26(31)27(21)41-28)13-23(36)17(2)39-24-5-4-12-35(24)29-32-15-20(40-29)9-11-25(37)38-3/h6-8,10,14-15,17,24H,4-5,9,11-13H2,1-3H3,(H,33,34)/t17?,24-/m0/s1
InChIKeyGIWATCVCMKUHBG-UCSBTNPJSA-N
XLogP5.39
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate (CID 69336169) is methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)o1.
What is the InChIKey of methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate?
The InChIKey is GIWATCVCMKUHBG-UCSBTNPJSA-N. The full InChI is InChI=1S/C29H30F2N4O6/c1-16-6-8-19(30)14-22(16)34-28-33-21-10-7-18(26(31)27(21)41-28)13-23(36)17(2)39-24-5-4-12-35(24)29-32-15-20(40-29)9-11-25(37)38-3/h6-8,10,14-15,17,24H,4-5,9,11-13H2,1-3H3,(H,33,34)/t17?,24-/m0/s1.
What are the key properties of methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate?
methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate has a molecular weight of 568.58 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S)-2-[4-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-oxazol-5-yl]propanoate is sourced from PubChem (CID 69336169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).