4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one

C23H28N2O3 — CID 23287977

IUPAC4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C1CCN(CCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C23H28N2O3/c1-27-21-10-4-2-8-19(21)18-12-15-24(16-18)13-6-7-14-25-20-9-3-5-11-22(20)28-17-23(25)26/h2-5,8-11,18H,6-7,12-17H2,1H3
InChIKeyGFHNUQLJOMQDOT-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.69
Rot. Bonds7

About 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one

4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 23287977) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one
PubChem CID23287977
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C1CCN(CCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C23H28N2O3/c1-27-21-10-4-2-8-19(21)18-12-15-24(16-18)13-6-7-14-25-20-9-3-5-11-22(20)28-17-23(25)26/h2-5,8-11,18H,6-7,12-17H2,1H3
InChIKeyGFHNUQLJOMQDOT-UHFFFAOYSA-N
XLogP3.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 23287977) is 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one is COc1ccccc1C1CCN(CCCCN2C(=O)COc3ccccc32)C1.
What is the InChIKey of 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The InChIKey is GFHNUQLJOMQDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-10-4-2-8-19(21)18-12-15-24(16-18)13-6-7-14-25-20-9-3-5-11-22(20)28-17-23(25)26/h2-5,8-11,18H,6-7,12-17H2,1H3.
What are the key properties of 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one?
4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23287977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).