8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C20H20ClN3O3 — CID 120738417

IUPAC8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(cccc2C(=O)N2CCNCC2c2ccccc2Cl)NC1=O
InChIInChI=1S/C20H20ClN3O3/c1-12-19(25)23-16-8-4-6-14(18(16)27-12)20(26)24-10-9-22-11-17(24)13-5-2-3-7-15(13)21/h2-8,12,17,22H,9-11H2,1H3,(H,23,25)
InChIKeyDNGWNFQCTLIVPO-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.85
Rot. Bonds2

About 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 120738417) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID120738417
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(cccc2C(=O)N2CCNCC2c2ccccc2Cl)NC1=O
InChIInChI=1S/C20H20ClN3O3/c1-12-19(25)23-16-8-4-6-14(18(16)27-12)20(26)24-10-9-22-11-17(24)13-5-2-3-7-15(13)21/h2-8,12,17,22H,9-11H2,1H3,(H,23,25)
InChIKeyDNGWNFQCTLIVPO-UHFFFAOYSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 120738417) is 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2c(cccc2C(=O)N2CCNCC2c2ccccc2Cl)NC1=O.
What is the InChIKey of 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DNGWNFQCTLIVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12-19(25)23-16-8-4-6-14(18(16)27-12)20(26)24-10-9-22-11-17(24)13-5-2-3-7-15(13)21/h2-8,12,17,22H,9-11H2,1H3,(H,23,25).
What are the key properties of 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 385.85 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 120738417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).