[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone

C20H18ClFN4O — CID 76610694

IUPAC[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(F)cc12
InChIInChI=1S/C20H18ClFN4O/c1-13-12-25(20(27)14-5-3-2-4-6-14)9-10-26(13)19-17-11-15(22)7-8-16(17)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3
InChIKeyMUBXIADIJHKEMT-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.77
Rot. Bonds2

About [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone

[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 76610694) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID76610694
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(F)cc12
InChIInChI=1S/C20H18ClFN4O/c1-13-12-25(20(27)14-5-3-2-4-6-14)9-10-26(13)19-17-11-15(22)7-8-16(17)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3
InChIKeyMUBXIADIJHKEMT-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone (CID 76610694) is [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(F)cc12.
What is the InChIKey of [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is MUBXIADIJHKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-13-12-25(20(27)14-5-3-2-4-6-14)9-10-26(13)19-17-11-15(22)7-8-16(17)18(21)23-24-19/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone?
[4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 384.84 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 76610694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).