6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one

C27H27N3O5 — CID 3956137

IUPAC6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o1)C(=O)CO2
InChIInChI=1S/C27H27N3O5/c1-19(31)21-7-9-24-23(15-21)30(26(32)18-34-24)17-22-8-10-25(35-22)27(33)29-13-11-28(12-14-29)16-20-5-3-2-4-6-20/h2-10,15H,11-14,16-18H2,1H3
InChIKeyKECGANGNALQIHY-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.37
Rot. Bonds6

About 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one

6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 3956137) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID3956137
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o1)C(=O)CO2
InChIInChI=1S/C27H27N3O5/c1-19(31)21-7-9-24-23(15-21)30(26(32)18-34-24)17-22-8-10-25(35-22)27(33)29-13-11-28(12-14-29)16-20-5-3-2-4-6-20/h2-10,15H,11-14,16-18H2,1H3
InChIKeyKECGANGNALQIHY-UHFFFAOYSA-N
XLogP3.37
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
5-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-butan-2-ylfuran-2-carboxamide
CID 3446856
6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4571899
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
6-[2-(4-fluorophenoxy)acetyl]-4-[[5-(morpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 46034461
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
ethyl 1-[4-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 3952365
4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4308263
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
6-tert-butyl-4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4056070
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one (CID 3956137) is 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one is CC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o1)C(=O)CO2.
What is the InChIKey of 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is KECGANGNALQIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-19(31)21-7-9-24-23(15-21)30(26(32)18-34-24)17-22-8-10-25(35-22)27(33)29-13-11-28(12-14-29)16-20-5-3-2-4-6-20/h2-10,15H,11-14,16-18H2,1H3.
What are the key properties of 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 473.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3956137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).