6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C24H29N3O3 — CID 10319235

IUPAC6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIInChI=1S/C24H29N3O3/c1-24(2)15-18-4-3-5-20(23(18)30-24)27-12-10-26(11-13-27)9-8-17-6-7-21-19(14-17)25-22(28)16-29-21/h3-7,14H,8-13,15-16H2,1-2H3,(H,25,28)
InChIKeySPYRKRZLYSXVFE-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.10
Rot. Bonds4

About 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10319235) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10319235
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIInChI=1S/C24H29N3O3/c1-24(2)15-18-4-3-5-20(23(18)30-24)27-12-10-26(11-13-27)9-8-17-6-7-21-19(14-17)25-22(28)16-29-21/h3-7,14H,8-13,15-16H2,1-2H3,(H,25,28)
InChIKeySPYRKRZLYSXVFE-UHFFFAOYSA-N
XLogP3.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10319235) is 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is CC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1.
What is the InChIKey of 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SPYRKRZLYSXVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2)15-18-4-3-5-20(23(18)30-24)27-12-10-26(11-13-27)9-8-17-6-7-21-19(14-17)25-22(28)16-29-21/h3-7,14H,8-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 407.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10319235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).