[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone

C20H18ClFN4O — CID 57581548

IUPAC[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=C3C=CC(=C4)F)Cl
InChIInChI=1S/C20H18ClFN4O/c1-13-12-25(9-10-26(13)20(27)14-5-3-2-4-6-14)19-16-8-7-15(22)11-17(16)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyOKKKBMQCJSNLRT-ZDUSSCGKSA-N
MW384.80 g/mol
LogP4.00
Rot. Bonds2

About [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone

[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 57581548) has the molecular formula C20H18ClFN4O and a molecular weight of 384.80 g/mol. Its IUPAC name is [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID57581548
Molecular FormulaC20H18ClFN4O
Molecular Weight384.80 g/mol
Exact Mass384.12
IUPAC Name[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=C3C=CC(=C4)F)Cl
InChIInChI=1S/C20H18ClFN4O/c1-13-12-25(9-10-26(13)20(27)14-5-3-2-4-6-14)19-16-8-7-15(22)11-17(16)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyOKKKBMQCJSNLRT-ZDUSSCGKSA-N
XLogP4.00
TPSA49.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity532

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone (CID 57581548) is [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone is C[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=C3C=CC(=C4)F)Cl.
What is the InChIKey of [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is OKKKBMQCJSNLRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-13-12-25(9-10-26(13)20(27)14-5-3-2-4-6-14)19-16-8-7-15(22)11-17(16)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone?
[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 384.80 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 57581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).