6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

C27H31N3O4 — CID 17251281

IUPAC6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCOc5ccc(C)cc54)CC3)c2c1
InChIInChI=1S/C27H31N3O4/c1-3-20-5-7-24-22(15-20)21(16-27(32)34-24)17-28-8-10-29(11-9-28)18-26(31)30-12-13-33-25-6-4-19(2)14-23(25)30/h4-7,14-16H,3,8-13,17-18H2,1-2H3
InChIKeyXPUWZPYLIYNAMC-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.21
Rot. Bonds5

About 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (PubChem CID 17251281) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
PubChem CID17251281
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCOc5ccc(C)cc54)CC3)c2c1
InChIInChI=1S/C27H31N3O4/c1-3-20-5-7-24-22(15-20)21(16-27(32)34-24)17-28-8-10-29(11-9-28)18-26(31)30-12-13-33-25-6-4-19(2)14-23(25)30/h4-7,14-16H,3,8-13,17-18H2,1-2H3
InChIKeyXPUWZPYLIYNAMC-UHFFFAOYSA-N
XLogP3.21
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
N-(4-acetylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17250994
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251023
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17251306
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (CID 17251281) is 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCOc5ccc(C)cc54)CC3)c2c1.
What is the InChIKey of 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is XPUWZPYLIYNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-20-5-7-24-22(15-20)21(16-27(32)34-24)17-28-8-10-29(11-9-28)18-26(31)30-12-13-33-25-6-4-19(2)14-23(25)30/h4-7,14-16H,3,8-13,17-18H2,1-2H3.
What are the key properties of 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 461.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 17251281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).