6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C21H21ClFN3O3 — CID 75796387

IUPAC6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C21H21ClFN3O3/c1-21(19(27)24-17-12-15(22)6-7-18(17)29-21)20(28)26-10-8-25(9-11-26)13-14-4-2-3-5-16(14)23/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyHAASTMIZKSJMIB-UHFFFAOYSA-N
MW417.87 g/mol
LogP2.91
Rot. Bonds3

About 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 75796387) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID75796387
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C21H21ClFN3O3/c1-21(19(27)24-17-12-15(22)6-7-18(17)29-21)20(28)26-10-8-25(9-11-26)13-14-4-2-3-5-16(14)23/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyHAASTMIZKSJMIB-UHFFFAOYSA-N
XLogP2.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768417
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
N-[(2-fluorophenyl)methyl]-N,2,6-trimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768506
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 51074617
2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768241
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 75767759
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393
6-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796411

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 75796387) is 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CCN(Cc3ccccc3F)CC2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HAASTMIZKSJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-21(19(27)24-17-12-15(22)6-7-18(17)29-21)20(28)26-10-8-25(9-11-26)13-14-4-2-3-5-16(14)23/h2-7,12H,8-11,13H2,1H3,(H,24,27).
What are the key properties of 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 417.87 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).