4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde

C16H19N3O4 — CID 110770518

IUPAC4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde
SMILESCC1Oc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O
InChIInChI=1S/C16H19N3O4/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22)
InChIKeyJWLABEONRMYCKS-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.25
Rot. Bonds3

About 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110770518) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110770518
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde
SMILESCC1Oc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O
InChIInChI=1S/C16H19N3O4/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22)
InChIKeyJWLABEONRMYCKS-UHFFFAOYSA-N
XLogP0.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110771595
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
N-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770562
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110768084
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067273
(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806909
6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115207554

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde (CID 110770518) is 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde is CC1Oc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O.
What is the InChIKey of 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is JWLABEONRMYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22).
What are the key properties of 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 317.35 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110770518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).