7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one

C25H23N3O4 — CID 170129809

IUPAC7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
SMILESCC(=O)C1CN(c2cccc3c2oc(=O)n3-c2ccc(OCc3ccccc3)nc2C)C1
InChIInChI=1S/C25H23N3O4/c1-16-20(11-12-23(26-16)31-15-18-7-4-3-5-8-18)28-22-10-6-9-21(24(22)32-25(28)30)27-13-19(14-27)17(2)29/h3-12,19H,13-15H2,1-2H3
InChIKeyFBOPNSUEHWQIJT-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.89
Rot. Bonds6

About 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one

7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one (PubChem CID 170129809) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
PubChem CID170129809
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
SMILESCC(=O)C1CN(c2cccc3c2oc(=O)n3-c2ccc(OCc3ccccc3)nc2C)C1
InChIInChI=1S/C25H23N3O4/c1-16-20(11-12-23(26-16)31-15-18-7-4-3-5-8-18)28-22-10-6-9-21(24(22)32-25(28)30)27-13-19(14-27)17(2)29/h3-12,19H,13-15H2,1-2H3
InChIKeyFBOPNSUEHWQIJT-UHFFFAOYSA-N
XLogP3.89
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The IUPAC name of 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one (CID 170129809) is 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one is CC(=O)C1CN(c2cccc3c2oc(=O)n3-c2ccc(OCc3ccccc3)nc2C)C1.
What is the InChIKey of 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The InChIKey is FBOPNSUEHWQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-20(11-12-23(26-16)31-15-18-7-4-3-5-8-18)28-22-10-6-9-21(24(22)32-25(28)30)27-13-19(14-27)17(2)29/h3-12,19H,13-15H2,1-2H3.
What are the key properties of 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one has a molecular weight of 429.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetylazetidin-1-yl)-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 170129809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).