4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride

C30H30Cl2FN3O2 — CID 110187775

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
SMILESO=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C30H29ClFN3O2.ClH/c31-23-11-7-21(8-12-23)20-28-26-5-1-2-6-27(26)30(37)35(33-28)25-4-3-17-34(18-15-25)19-16-29(36)22-9-13-24(32)14-10-22;/h1-2,5-14,25H,3-4,15-20H2;1H
InChIKeyYCTVVCHSLADCMJ-UHFFFAOYSA-N
MW554.49 g/mol
LogP1.67
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride

4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride (PubChem CID 110187775) has the molecular formula C30H30Cl2FN3O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
PubChem CID110187775
Molecular FormulaC30H30Cl2FN3O2
Molecular Weight554.49 g/mol
Exact Mass553.17
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
SMILESO=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C30H29ClFN3O2.ClH/c31-23-11-7-21(8-12-23)20-28-26-5-1-2-6-27(26)30(37)35(33-28)25-4-3-17-34(18-15-25)19-16-29(36)22-9-13-24(32)14-10-22;/h1-2,5-14,25H,3-4,15-20H2;1H
InChIKeyYCTVVCHSLADCMJ-UHFFFAOYSA-N
XLogP1.67
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride (CID 110187775) is 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride is O=C(CC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1)c1ccc(F)cc1.[Cl-].
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The InChIKey is YCTVVCHSLADCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O2.ClH/c31-23-11-7-21(8-12-23)20-28-26-5-1-2-6-27(26)30(37)35(33-28)25-4-3-17-34(18-15-25)19-16-29(36)22-9-13-24(32)14-10-22;/h1-2,5-14,25H,3-4,15-20H2;1H.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride has a molecular weight of 554.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride is sourced from PubChem (CID 110187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).