(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one

C17H22ClFN4O2 — CID 138483992

IUPAC(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one
SMILESCc1cc(F)ccc1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1=O
InChIInChI=1S/C17H22ClFN4O2/c1-10-7-13(19)4-3-12(10)9-22-5-6-23(11(2)17(22)25)14-8-20-21-16(24)15(14)18/h3-4,7,11,14-15,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-,14?,15?/m1/s1
InChIKeyDYGQTBNFUAUHDX-VCANKDNSSA-N
MW368.84 g/mol
LogP0.78
Rot. Bonds3

About (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one

(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 138483992) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID138483992
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Name(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one
SMILESCc1cc(F)ccc1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1=O
InChIInChI=1S/C17H22ClFN4O2/c1-10-7-13(19)4-3-12(10)9-22-5-6-23(11(2)17(22)25)14-8-20-21-16(24)15(14)18/h3-4,7,11,14-15,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-,14?,15?/m1/s1
InChIKeyDYGQTBNFUAUHDX-VCANKDNSSA-N
XLogP0.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one (CID 138483992) is (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one is Cc1cc(F)ccc1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1=O.
What is the InChIKey of (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is DYGQTBNFUAUHDX-VCANKDNSSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-10-7-13(19)4-3-12(10)9-22-5-6-23(11(2)17(22)25)14-8-20-21-16(24)15(14)18/h3-4,7,11,14-15,20H,5-6,8-9H2,1-2H3,(H,21,24)/t11-,14?,15?/m1/s1.
What are the key properties of (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one?
(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 368.84 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 138483992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).