1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea

C21H23FN4O4 — CID 77353934

IUPAC1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
SMILESCNC(=O)NC(C)COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1
InChIInChI=1S/C21H23FN4O4/c1-12(25-21(27)23-2)10-28-15-7-16(22)19(24-9-15)20-26-17-6-5-14(8-18(17)30-20)29-11-13-3-4-13/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,23,25,27)
InChIKeyIRDHFUCTJITJIB-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.51
Rot. Bonds8

About 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea

1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea (PubChem CID 77353934) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
PubChem CID77353934
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
SMILESCNC(=O)NC(C)COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1
InChIInChI=1S/C21H23FN4O4/c1-12(25-21(27)23-2)10-28-15-7-16(22)19(24-9-15)20-26-17-6-5-14(8-18(17)30-20)29-11-13-3-4-13/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,23,25,27)
InChIKeyIRDHFUCTJITJIB-UHFFFAOYSA-N
XLogP3.51
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea?
The IUPAC name of 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea (CID 77353934) is 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea?
The canonical SMILES for 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea is CNC(=O)NC(C)COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1.
What is the InChIKey of 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea?
The InChIKey is IRDHFUCTJITJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-12(25-21(27)23-2)10-28-15-7-16(22)19(24-9-15)20-26-17-6-5-14(8-18(17)30-20)29-11-13-3-4-13/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea?
1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea has a molecular weight of 414.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea is sourced from PubChem (CID 77353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).