4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride

C19H20Cl2FN3O2 — CID 141090256

IUPAC4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.O=C1COc2c(N3CCNCC3)cc(F)cc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19ClFN3O2.ClH/c20-14-3-1-2-13(8-14)11-24-17-10-15(21)9-16(19(17)26-12-18(24)25)23-6-4-22-5-7-23;/h1-3,8-10,22H,4-7,11-12H2;1H
InChIKeyADPKVZFKEFSZPB-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.24
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride

4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 141090256) has the molecular formula C19H20Cl2FN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID141090256
Molecular FormulaC19H20Cl2FN3O2
Molecular Weight412.29 g/mol
Exact Mass411.09
IUPAC Name4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.O=C1COc2c(N3CCNCC3)cc(F)cc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19ClFN3O2.ClH/c20-14-3-1-2-13(8-14)11-24-17-10-15(21)9-16(19(17)26-12-18(24)25)23-6-4-22-5-7-23;/h1-3,8-10,22H,4-7,11-12H2;1H
InChIKeyADPKVZFKEFSZPB-UHFFFAOYSA-N
XLogP3.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride (CID 141090256) is 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride is Cl.O=C1COc2c(N3CCNCC3)cc(F)cc2N1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is ADPKVZFKEFSZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2.ClH/c20-14-3-1-2-13(8-14)11-24-17-10-15(21)9-16(19(17)26-12-18(24)25)23-6-4-22-5-7-23;/h1-3,8-10,22H,4-7,11-12H2;1H.
What are the key properties of 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride?
4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 412.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 141090256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).