(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one

C22H26N4O3 — CID 25328815

IUPAC(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-15(23-17-8-9-20-19(14-17)24-21(27)16(2)29-20)22(28)26-12-10-25(11-13-26)18-6-4-3-5-7-18/h3-9,14-16,23H,10-13H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyBWXJSIDCMBRAFJ-HZPDHXFCSA-N
MW394.48 g/mol
LogP2.56
Rot. Bonds4

About (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one

(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 25328815) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID25328815
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-15(23-17-8-9-20-19(14-17)24-21(27)16(2)29-20)22(28)26-12-10-25(11-13-26)18-6-4-3-5-7-18/h3-9,14-16,23H,10-13H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyBWXJSIDCMBRAFJ-HZPDHXFCSA-N
XLogP2.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 34310061
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
CID 99714129
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(2R)-2-(2,5-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25340673
1-[2-chloro-4-[[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]phenyl]pyrrolidin-2-one
CID 32508446
6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
CID 25329116
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17449282
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 25328815) is (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one is C[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BWXJSIDCMBRAFJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(23-17-8-9-20-19(14-17)24-21(27)16(2)29-20)22(28)26-12-10-25(11-13-26)18-6-4-3-5-7-18/h3-9,14-16,23H,10-13H2,1-2H3,(H,24,27)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one?
(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 394.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25328815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).