7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine

C25H24FN3O4 — CID 90645197

IUPAC7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1
InChIInChI=1S/C25H24FN3O4/c1-30-20-10-9-15(13-22(20)32-16-11-12-27-14-16)28-25-29-19-7-3-5-17(24(19)33-25)23-18(26)6-4-8-21(23)31-2/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyXECUHDNZTMADFD-INIZCTEOSA-N
MW449.48 g/mol
LogP5.14
Rot. Bonds7

About 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine

7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine (PubChem CID 90645197) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine
PubChem CID90645197
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1
InChIInChI=1S/C25H24FN3O4/c1-30-20-10-9-15(13-22(20)32-16-11-12-27-14-16)28-25-29-19-7-3-5-17(24(19)33-25)23-18(26)6-4-8-21(23)31-2/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyXECUHDNZTMADFD-INIZCTEOSA-N
XLogP5.14
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine (CID 90645197) is 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine is COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1.
What is the InChIKey of 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine?
The InChIKey is XECUHDNZTMADFD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-30-20-10-9-15(13-22(20)32-16-11-12-27-14-16)28-25-29-19-7-3-5-17(24(19)33-25)23-18(26)6-4-8-21(23)31-2/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine?
7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine has a molecular weight of 449.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methoxyphenyl)-N-[4-methoxy-3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 90645197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).