4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

C26H27N3O5 — CID 4018200

IUPAC4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(CN4C(=O)COc5cc(C)ccc54)o3)CC2)cc1
InChIInChI=1S/C26H27N3O5/c1-18-3-9-22-24(15-18)33-17-25(30)29(22)16-21-8-10-23(34-21)26(31)28-13-11-27(12-14-28)19-4-6-20(32-2)7-5-19/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyQVJLJLZQYSKXCV-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.48
Rot. Bonds5

About 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 4018200) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID4018200
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(CN4C(=O)COc5cc(C)ccc54)o3)CC2)cc1
InChIInChI=1S/C26H27N3O5/c1-18-3-9-22-24(15-18)33-17-25(30)29(22)16-21-8-10-23(34-21)26(31)28-13-11-27(12-14-28)19-4-6-20(32-2)7-5-19/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyQVJLJLZQYSKXCV-UHFFFAOYSA-N
XLogP3.48
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4672436
N,N-diethyl-5-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxamide
CID 42786202
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4308263
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35334274
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334172
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 4018200) is 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is COc1ccc(N2CCN(C(=O)c3ccc(CN4C(=O)COc5cc(C)ccc54)o3)CC2)cc1.
What is the InChIKey of 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is QVJLJLZQYSKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-18-3-9-22-24(15-18)33-17-25(30)29(22)16-21-8-10-23(34-21)26(31)28-13-11-27(12-14-28)19-4-6-20(32-2)7-5-19/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 461.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).