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

C27H29N3O5 — CID 4672436

IUPAC4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CN3C(=O)COc4cc(C)ccc43)o2)CC1
InChIInChI=1S/C27H29N3O5/c1-3-33-23-7-5-4-6-21(23)28-12-14-29(15-13-28)27(32)24-11-9-20(35-24)17-30-22-10-8-19(2)16-25(22)34-18-26(30)31/h4-11,16H,3,12-15,17-18H2,1-2H3
InChIKeyCWYUWGCLQKOPOA-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.87
Rot. Bonds6

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

4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 4672436) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID4672436
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(CN3C(=O)COc4cc(C)ccc43)o2)CC1
InChIInChI=1S/C27H29N3O5/c1-3-33-23-7-5-4-6-21(23)28-12-14-29(15-13-28)27(32)24-11-9-20(35-24)17-30-22-10-8-19(2)16-25(22)34-18-26(30)31/h4-11,16H,3,12-15,17-18H2,1-2H3
InChIKeyCWYUWGCLQKOPOA-UHFFFAOYSA-N
XLogP3.87
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[4-(2-ethoxyphenyl)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-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
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-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
N,N-diethyl-5-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxamide
CID 42786202
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38414706
4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4308263
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
[4-(2-ethoxyphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 35514584
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 4672436) is 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is CCOc1ccccc1N1CCN(C(=O)c2ccc(CN3C(=O)COc4cc(C)ccc43)o2)CC1.
What is the InChIKey of 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is CWYUWGCLQKOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-33-23-7-5-4-6-21(23)28-12-14-29(15-13-28)27(32)24-11-9-20(35-24)17-30-22-10-8-19(2)16-25(22)34-18-26(30)31/h4-11,16H,3,12-15,17-18H2,1-2H3.
What are the key properties of 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 475.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4672436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).