N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide

C28H30N4O3 — CID 66716943

IUPACN-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(-c5ccccc5)c3)OC(C)C(=O)N4)CC2)cc1
InChIInChI=1S/C28H30N4O3/c1-19-27(33)30-25-17-20(16-24(26(25)35-19)21-6-4-3-5-7-21)18-31-12-14-32(15-13-31)23-10-8-22(9-11-23)28(34)29-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyZJYJZFPLTODHBW-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.75
Rot. Bonds5

About N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide

N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 66716943) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
PubChem CID66716943
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(-c5ccccc5)c3)OC(C)C(=O)N4)CC2)cc1
InChIInChI=1S/C28H30N4O3/c1-19-27(33)30-25-17-20(16-24(26(25)35-19)21-6-4-3-5-7-21)18-31-12-14-32(15-13-31)23-10-8-22(9-11-23)28(34)29-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyZJYJZFPLTODHBW-UHFFFAOYSA-N
XLogP3.75
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716807
N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
CID 66717241
3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide
CID 66716985
4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 66716751
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 158009004
2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 46926685
N-methyl-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 22577703
6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 169189611
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640
N-methyl-5-[4-[[(2S)-3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189750

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (CID 66716943) is N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(-c5ccccc5)c3)OC(C)C(=O)N4)CC2)cc1.
What is the InChIKey of N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is ZJYJZFPLTODHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19-27(33)30-25-17-20(16-24(26(25)35-19)21-6-4-3-5-7-21)18-31-12-14-32(15-13-31)23-10-8-22(9-11-23)28(34)29-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(2-methyl-3-oxo-8-phenyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 66716943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).