(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C21H23ClN3O3+ — CID 9183407

IUPAC(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O[C@@H]1CC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)14-24-8-10-25(11-9-24)20(26)13-19-21(27)23-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,13-14H2,(H,23,27)/p+1/t19-/m1/s1
InChIKeyBLMJJUVYWBWQQP-LJQANCHMSA-O
MW400.89 g/mol
LogP1.36
Rot. Bonds4

About (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9183407) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID9183407
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O[C@@H]1CC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)14-24-8-10-25(11-9-24)20(26)13-19-21(27)23-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,13-14H2,(H,23,27)/p+1/t19-/m1/s1
InChIKeyBLMJJUVYWBWQQP-LJQANCHMSA-O
XLogP1.36
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9474930
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 139005515
(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9181848
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120810258
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122114993
2-(4-chlorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]acetamide
CID 110404332

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 9183407) is (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O[C@@H]1CC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BLMJJUVYWBWQQP-LJQANCHMSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-5-3-4-15(12-16)14-24-8-10-25(11-9-24)20(26)13-19-21(27)23-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,13-14H2,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 400.89 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9183407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).